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 | TiCrO3 | data_[Ti4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3932]
_cell_length_b [7.6141]
_cell_length_c [5.1180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiCrO3]
_chemical_formula_sum '[Ti4 Cr4 O12]'
_cell_volume [210.1702]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.0776 0.2500 0.4891 1
O O2 8 0.2053 0.5701 0.6970 1
O O3 4 0.0539 0.7500 0.1318 1
] | 0.428 | 0.119 | 0.1849 | 0.106 |
MP | Ag6Au2Se3S | data_[Ag24Au8Se12S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.2292]
_cell_length_b [10.0744]
_cell_length_c [10.0742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ag6Au2Se3S]
_chemical_formula_sum '[Ag24 Au8 Se12 S4]'
_cell_volume [1022.7093]
_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
[
Ag Ag0 4 0.1266 0.2503 0.3746 1
Ag Ag1 4 0.1275 0.7511 0.8724 1
Ag Ag2 4 0.2493 0.4952 0.3716 1
Ag Ag3 4 0.2496 0.0019 0.1261 1
Ag Ag4 2 0.0000 0.1303 0.0000 1
Ag Ag5 2 0.0000 0.3759 0.5000 1
Ag Ag6 2 0.0000 0.6265 0.0000 1
Ag Ag7 2 0.0000 0.8731 0.5000 1
Au Au8 4 0.1247 0.8751 0.2495 1
Au Au9 4 0.1277 0.6275 0.5049 1
Se Se10 4 0.0162 0.4836 0.7829 1
Se Se11 4 0.0189 0.0188 0.7507 1
Se Se12 4 0.2322 0.2307 0.7510 1
S S13 4 0.2360 0.2629 0.2229 1
] | 0.037 | 0.126 | 0.0298 | 0.1107 |
MP | Cd(FeO2)2 | data_[Cd4Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3779]
_cell_length_b [3.0340]
_cell_length_c [10.8674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cd(FeO2)2]
_chemical_formula_sum '[Cd4 Fe8 O16]'
_cell_volume [309.2096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2428 0.2500 0.3436 1
Fe Fe1 4 0.0627 0.2500 0.1136 1
Fe Fe2 4 0.0842 0.2500 0.6036 1
O O3 4 0.0313 0.7500 0.7157 1
O O4 4 0.0821 0.2500 0.9290 1
O O5 4 0.1167 0.7500 0.4743 1
O O6 4 0.2027 0.7500 0.1614 1
] | 1.846 | 0.051 | 0.4376 | 0.0552 |
MP | Ga3Si5P10H36C12N4Cl11 | data_[Ga12Si20P40H144C48N16Cl44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.2695]
_cell_length_b [26.2071]
_cell_length_c [15.2691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga3Si5P10H36C12N4Cl11]
_chemical_formula_sum '[Ga12 Si20 P40 H144 C48 N16 Cl44]'
_cell_volume [5703.9456]
_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
[
Ga Ga0 4 0.2370 0.6873 0.6403 1
Ga Ga1 4 0.2572 0.0429 0.7907 1
Ga Ga2 4 0.2992 0.6742 0.8910 1
Si Si3 4 0.0975 0.1354 0.0619 1
Si Si4 4 0.1772 0.1030 0.4501 1
Si Si5 4 0.2329 0.1231 0.2434 1
Si Si6 4 0.3124 0.2414 0.2645 1
Si Si7 4 0.3435 0.0142 0.2040 1
P P8 4 0.0389 0.6779 0.2051 1
P P9 4 0.0442 0.5598 0.2347 1
P P10 4 0.0638 0.1190 0.2665 1
P P11 4 0.1146 0.6130 0.1413 1
P P12 4 0.1367 0.6249 0.2822 1
P P13 4 0.4004 0.1326 0.2164 1
P P14 4 0.4078 0.6037 0.3305 1
P P15 4 0.4199 0.6857 0.3064 1
P P16 4 0.4682 0.6302 0.2043 1
P P17 4 0.4765 0.1479 0.0979 1
H H18 4 0.0188 0.0843 0.9472 1
H H19 4 0.0213 0.2037 0.9757 1
H H20 4 0.0404 0.6939 0.4283 1
H H21 4 0.0429 0.5787 0.4553 1
H H22 4 0.0446 0.0418 0.4629 1
H H23 4 0.0473 0.1593 0.4978 1
H H24 4 0.0637 0.0437 0.0321 1
H H25 4 0.0675 0.2286 0.0773 1
H H26 4 0.1297 0.0365 0.5509 1
H H27 4 0.1376 0.1515 0.5801 1
H H28 4 0.1390 0.2434 0.2359 1
H H29 4 0.1527 0.0090 0.4477 1
H H30 4 0.1549 0.1938 0.4909 1
H H31 4 0.1685 0.2365 0.3506 1
H H32 4 0.1797 0.2034 0.7980 1
H H33 4 0.1812 0.0039 0.1410 1
H H34 4 0.1855 0.5063 0.7576 1
H H35 4 0.2009 0.1444 0.9388 1
H H36 4 0.2258 0.5539 0.6864 1
H H37 4 0.2530 0.1735 0.0343 1
H H38 4 0.2554 0.1055 0.0205 1
H H39 4 0.3021 0.2343 0.6072 1
H H40 4 0.3199 0.0958 0.5446 1
H H41 4 0.3332 0.1819 0.6770 1
H H42 4 0.3397 0.0690 0.4407 1
H H43 4 0.3406 0.1368 0.4552 1
H H44 4 0.3721 0.0212 0.0444 1
H H45 4 0.3741 0.5080 0.8611 1
H H46 4 0.3744 0.2359 0.4190 1
H H47 4 0.3877 0.2019 0.8738 1
H H48 4 0.4024 0.5394 0.5885 1
H H49 4 0.4199 0.2270 0.6511 1
H H50 4 0.4294 0.5510 0.7902 1
H H51 4 0.4671 0.2490 0.3477 1
H H52 4 0.4804 0.0120 0.1076 1
H H53 4 0.4809 0.0093 0.3106 1
C C54 4 0.0276 0.0801 0.0188 1
C C55 4 0.0303 0.1960 0.0464 1
C C56 4 0.1203 0.0418 0.4796 1
C C57 4 0.1238 0.1572 0.5093 1
C C58 4 0.1882 0.2448 0.7898 1
C C59 4 0.2130 0.1402 0.0100 1
C C60 4 0.2223 0.5125 0.6968 1
C C61 4 0.3065 0.1011 0.4737 1
C C62 4 0.3455 0.2227 0.6652 1
C C63 4 0.3933 0.2430 0.8601 1
C C64 4 0.4058 0.0018 0.1015 1
C C65 4 0.4133 0.5105 0.8010 1
N N66 4 0.1284 0.1265 0.1780 1
N N67 4 0.1614 0.1133 0.3327 1
N N68 4 0.3151 0.1733 0.2433 1
N N69 4 0.3262 0.0827 0.2182 1
Cl Cl70 4 0.1021 0.6621 0.6822 1
Cl Cl71 4 0.1379 0.0926 0.7516 1
Cl Cl72 4 0.2004 0.7366 0.8797 1
Cl Cl73 4 0.2225 0.5044 0.4044 1
Cl Cl74 4 0.2409 0.6015 0.9290 1
Cl Cl75 4 0.2541 0.7301 0.1316 1
Cl Cl76 4 0.2818 0.6458 0.5257 1
Cl Cl77 4 0.2846 0.5103 0.1811 1
Cl Cl78 4 0.3507 0.6615 0.7474 1
Cl Cl79 4 0.3824 0.0895 0.8223 1
Cl Cl80 4 0.4314 0.6926 0.9608 1
] | 3.126 | 0.091 | 0.558 | 0.0864 |
MP | CaLa2B10O19 | data_[Ca2La4B20O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.1374]
_cell_length_b [6.6276]
_cell_length_c [9.1877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaLa2B10O19]
_chemical_formula_sum '[Ca2 La4 B20 O38]'
_cell_volume [677.8995]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.1884 0.5000 1
La La1 4 0.1623 0.0025 0.1443 1
B B2 4 0.0393 0.6766 0.8390 1
B B3 4 0.0668 0.3079 0.8740 1
B B4 4 0.1148 0.4407 0.2700 1
B B5 4 0.1731 0.9876 0.7924 1
B B6 4 0.2326 0.9792 0.5290 1
O O7 4 0.0163 0.2916 0.2538 1
O O8 4 0.0720 0.8760 0.8664 1
O O9 4 0.0721 0.6468 0.2221 1
O O10 4 0.1117 0.5216 0.8866 1
O O11 4 0.1454 0.0012 0.6356 1
O O12 4 0.1486 0.4463 0.4269 1
O O13 4 0.1773 0.1877 0.8638 1
O O14 4 0.1941 0.9990 0.3889 1
O O15 4 0.2157 0.3761 0.1809 1
O O16 2 0.0000 0.2350 0.0000 1
] | 4.313 | 0.0 | 0.6363 | 0.0 |
MP | Na5WNO4 | data_[Na20W4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.9937]
_cell_length_b [5.8472]
_cell_length_c [10.7720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na5WNO4]
_chemical_formula_sum '[Na20 W4 N4 O16]'
_cell_volume [629.4637]
_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 0.1853 0.3492 0.2592 1
Na Na1 8 0.1915 0.0154 0.5091 1
Na Na2 4 0.0000 0.4286 0.0257 1
W W3 4 0.0000 0.2082 0.7478 1
N N4 4 0.0000 0.0976 0.2232 1
O O5 8 0.1360 0.2801 0.8769 1
O O6 8 0.1370 0.3248 0.6314 1
] | 3.046 | 0.048 | 0.5518 | 0.0526 |
MP | Ba5(TiN3)2 | data_[Ba10Ti4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6291]
_cell_length_b [9.5378]
_cell_length_c [9.9530]
_cell_angle_alpha [106.1971]
_cell_angle_beta [101.8498]
_cell_angle_gamma [108.8401]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba5(TiN3)2]
_chemical_formula_sum '[Ba10 Ti4 N12]'
_cell_volume [540.8807]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0364 0.7229 0.0483 1
Ba Ba1 2 0.1657 0.8669 0.4468 1
Ba Ba2 2 0.1972 0.9858 0.8617 1
Ba Ba3 2 0.2063 0.4472 0.3959 1
Ba Ba4 2 0.4254 0.5889 0.8729 1
Ti Ti5 2 0.4464 0.1534 0.3080 1
Ti Ti6 2 0.4704 0.2426 0.7094 1
N N7 2 0.2320 0.2445 0.7929 1
N N8 2 0.2410 0.1657 0.1532 1
N N9 2 0.2549 0.7007 0.6684 1
N N10 2 0.2650 0.5664 0.1751 1
N N11 2 0.3877 0.2184 0.4989 1
N N12 2 0.4547 0.9365 0.2713 1
] | 1.475 | 0.0 | 0.3902 | 0.0 |
MP | LiVFe(P2O7)2 | data_[Li1V1Fe1P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8964]
_cell_length_b [6.9913]
_cell_length_c [8.1385]
_cell_angle_alpha [90.0256]
_cell_angle_beta [90.7806]
_cell_angle_gamma [107.3844]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVFe(P2O7)2]
_chemical_formula_sum '[Li1 V1 Fe1 P4 O14]'
_cell_volume [265.8458]
_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 0.1582 0.6840 0.1248 1
V V1 1 0.2004 0.7300 0.4981 1
Fe Fe2 1 0.7756 0.2718 0.9866 1
P P3 1 0.2323 0.1008 0.2183 1
P P4 1 0.3828 0.5198 0.8093 1
P P5 1 0.5979 0.4908 0.3127 1
P P6 1 0.7711 0.9113 0.7132 1
O O7 1 0.0417 0.8565 0.6623 1
O O8 1 0.1381 0.9014 0.3136 1
O O9 1 0.1535 0.5008 0.9395 1
O O10 1 0.2573 0.5228 0.6344 1
O O11 1 0.3798 0.6123 0.3144 1
O O12 1 0.4194 0.0760 0.0756 1
O O13 1 0.4253 0.2612 0.3497 1
O O14 1 0.5497 0.3708 0.8205 1
O O15 1 0.5778 0.9058 0.5613 1
O O16 1 0.6020 0.7431 0.8415 1
O O17 1 0.7368 0.5010 0.1444 1
O O18 1 0.8174 0.5511 0.4527 1
O O19 1 0.8571 0.1037 0.8100 1
O O20 1 0.9813 0.1720 0.1671 1
] | 1.719 | 0.006 | 0.4222 | 0.0101 |
MP | HoHO2 | data_[Ho4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0857]
_cell_length_b [3.5272]
_cell_length_c [4.9632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoHO2]
_chemical_formula_sum '[Ho4 H4 O8]'
_cell_volume [194.0668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1451 0.7500 0.9319 1
H H1 4 0.0876 0.2500 0.3899 1
O O2 4 0.0594 0.2500 0.1992 1
O O3 4 0.1934 0.2500 0.6885 1
] | 4.523 | 0.03 | 0.6481 | 0.0364 |
MP | K3W2Cl9 | data_[K6W4Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.4333]
_cell_length_b [7.4333]
_cell_length_c [16.3052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [K3W2Cl9]
_chemical_formula_sum '[K6 W4 Cl18]'
_cell_volume [780.2318]
_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 0.3333 0.6667 0.5711 1
K K1 2 0.0000 0.0000 0.2500 1
W W2 4 0.3333 0.6667 0.3229 1
Cl Cl3 12 0.1214 0.3593 0.0964 1
Cl Cl4 6 0.0072 0.4391 0.7500 1
] | 1.337 | 0.004 | 0.3703 | 0.0073 |
MP | Li2Mn2OF4 | data_[Li8Mn8O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0203]
_cell_length_b [8.4916]
_cell_length_c [13.7219]
_cell_angle_alpha [98.3918]
_cell_angle_beta [90.0443]
_cell_angle_gamma [90.0178]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn2OF4]
_chemical_formula_sum '[Li8 Mn8 O4 F16]'
_cell_volume [463.4280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2406 0.7937 0.5120 1
Li Li1 1 0.2442 0.4057 0.9426 1
Li Li2 1 0.2548 0.4146 0.4333 1
Li Li3 1 0.2589 0.7850 0.0194 1
Li Li4 1 0.7370 0.2106 0.9893 1
Li Li5 1 0.7466 0.5881 0.5549 1
Li Li6 1 0.7525 0.5844 0.0475 1
Li Li7 1 0.7662 0.2151 0.5014 1
Mn Mn8 1 0.2351 0.0057 0.8428 1
Mn Mn9 1 0.2456 0.6681 0.7186 1
Mn Mn10 1 0.2546 0.6481 0.2345 1
Mn Mn11 1 0.2651 0.0204 0.3342 1
Mn Mn12 1 0.7380 0.9628 0.6645 1
Mn Mn13 1 0.7454 0.3948 0.7601 1
Mn Mn14 1 0.7543 0.3679 0.2692 1
Mn Mn15 1 0.7637 0.9657 0.1585 1
O O16 1 0.2385 0.9141 0.6915 1
O O17 1 0.2544 0.4243 0.2873 1
O O18 1 0.2628 0.9027 0.1889 1
O O19 1 0.7456 0.6039 0.7042 1
F F20 1 0.2389 0.1823 0.9670 1
F F21 1 0.2456 0.3881 0.7981 1
F F22 1 0.2459 0.7967 0.3755 1
F F23 1 0.2475 0.5860 0.5469 1
F F24 1 0.2515 0.7803 0.8788 1
F F25 1 0.2521 0.5743 0.0543 1
F F26 1 0.2604 0.1752 0.4665 1
F F27 1 0.7358 0.0805 0.8362 1
F F28 1 0.7426 0.8194 0.5271 1
F F29 1 0.7452 0.4129 0.9365 1
F F30 1 0.7481 0.2001 0.1292 1
F F31 1 0.7526 0.2042 0.6403 1
F F32 1 0.7539 0.4075 0.4466 1
F F33 1 0.7544 0.6069 0.1933 1
F F34 1 0.7574 0.8083 0.0276 1
F F35 1 0.7645 0.1017 0.3216 1
] | 1.821 | 0.11 | 0.4346 | 0.0999 |
MP | Hf3Ti2(PbO3)5 | data_[Hf6Ti4Pb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.4463]
_cell_length_b [5.7963]
_cell_length_c [7.1053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hf3Ti2(PbO3)5]
_chemical_formula_sum '[Hf6 Ti4 Pb10 O30]'
_cell_volume [695.0962]
_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
[
Hf Hf0 2 0.2959 0.5000 0.1951 1
Hf Hf1 2 0.3977 0.0000 0.5994 1
Hf Hf2 2 0.4995 0.5000 0.9964 1
Ti Ti3 2 0.0946 0.5000 0.3844 1
Ti Ti4 2 0.1940 0.0000 0.7874 1
Pb Pb5 2 0.0877 0.5000 0.8608 1
Pb Pb6 2 0.1852 0.0000 0.2761 1
Pb Pb7 2 0.2758 0.5000 0.6763 1
Pb Pb8 2 0.3751 0.0000 0.0680 1
Pb Pb9 2 0.4826 0.5000 0.4719 1
O O10 4 0.0610 0.2476 0.2202 1
O O11 4 0.1581 0.2513 0.6177 1
O O12 4 0.2557 0.2384 0.0038 1
O O13 4 0.3585 0.2571 0.4049 1
O O14 4 0.4613 0.2413 0.8074 1
O O15 2 0.0126 0.5000 0.5165 1
O O16 2 0.1109 0.0000 0.9203 1
O O17 2 0.2037 0.5000 0.3272 1
O O18 2 0.3035 0.0000 0.7167 1
O O19 2 0.4070 0.5000 0.1185 1
] | 2.673 | 0.021 | 0.5211 | 0.0275 |
MP | Li5NCl2 | data_[Li10N2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7590]
_cell_length_b [3.6593]
_cell_length_c [9.2491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li5NCl2]
_chemical_formula_sum '[Li10 N2 Cl4]'
_cell_volume [227.9248]
_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 0.0391 0.0000 0.2532 1
Li Li1 2 0.2138 0.5000 0.4018 1
Li Li2 2 0.3248 0.0000 0.1074 1
Li Li3 2 0.3721 0.0000 0.5641 1
Li Li4 2 0.4691 0.5000 0.2700 1
N N5 2 0.3357 0.0000 0.3335 1
Cl Cl6 2 0.1658 0.5000 0.6610 1
Cl Cl7 1 0.0000 0.0000 0.0000 1
Cl Cl8 1 0.5000 0.5000 0.0000 1
] | 2.255 | 0.032 | 0.482 | 0.0383 |
MP | LaWN3 | data_[La8W8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9673]
_cell_length_b [10.1822]
_cell_length_c [6.4167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LaWN3]
_chemical_formula_sum '[La8 W8 N24]'
_cell_volume [677.5072]
_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 0.0000 0.0938 0.2500 1
La La1 4 0.0000 0.3066 0.7500 1
W W2 8 0.2087 0.4119 0.2477 1
N N3 8 0.1139 0.1109 0.6545 1
N N4 8 0.1310 0.2573 0.1458 1
N N5 8 0.1518 0.4838 0.4848 1
] | 2.386 | 0.037 | 0.4948 | 0.0429 |
MP | Na2HoPWO8 | data_[Na16Ho8P8W8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [6.9316]
_cell_length_b [12.2329]
_cell_length_c [18.2589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Na2HoPWO8]
_chemical_formula_sum '[Na16 Ho8 P8 W8 O64]'
_cell_volume [1548.2392]
_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 16 0.0107 0.0597 0.8470 1
Ho Ho1 8 0.2500 0.1773 0.5000 1
P P2 8 0.2500 0.0696 0.0000 1
W W3 8 0.0000 0.2500 0.1776 1
O O4 16 0.0445 0.3699 0.7328 1
O O5 16 0.0753 0.1490 0.9918 1
O O6 16 0.2116 0.2239 0.6201 1
O O7 16 0.2349 0.0062 0.4323 1
] | 4.789 | 0.007 | 0.6624 | 0.0115 |
MP | NaBC | data_[Na2B2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8182]
_cell_length_b [2.8182]
_cell_length_c [8.3902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaBC]
_chemical_formula_sum '[Na2 B2 C2]'
_cell_volume [57.7097]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.7500 1
C C2 2 0.3333 0.6667 0.2500 1
] | 0.81 | 0.038 | 0.278 | 0.0438 |
MP | KAsOF4 | data_[K4As4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4025]
_cell_length_b [5.9495]
_cell_length_c [14.5001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAsOF4]
_chemical_formula_sum '[K4 As4 O4 F16]'
_cell_volume [439.4168]
_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 0.3572 0.1312 0.3524 1
As As1 4 0.0273 0.1178 0.0831 1
O O2 4 0.1677 0.1188 0.9845 1
F F3 4 0.1225 0.5976 0.3236 1
F F4 4 0.2216 0.6753 0.9742 1
F F5 4 0.2272 0.1537 0.6468 1
F F6 4 0.2800 0.5644 0.6614 1
] | 3.739 | 0.0 | 0.6012 | 0.0 |
MP | NaSr3TaO6 | data_[Na6Sr18Ta6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8841]
_cell_length_b [9.8841]
_cell_length_c [11.7124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NaSr3TaO6]
_chemical_formula_sum '[Na6 Sr18 Ta6 O36]'
_cell_volume [990.9537]
_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 6 0.0000 0.0000 0.2500 1
Sr Sr1 18 0.0000 0.6506 0.2500 1
Ta Ta2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0271 0.1797 0.9009 1
] | 3.879 | 0.0 | 0.6102 | 0.0 |
MP | TbCO3 | data_[Tb4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3190]
_cell_length_b [4.8919]
_cell_length_c [8.0688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TbCO3]
_chemical_formula_sum '[Tb4 C4 O12]'
_cell_volume [209.9507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.2433 0.2500 0.1000 1
Tb Tb1 2 0.2503 0.7500 0.5674 1
C C2 2 0.1931 0.2500 0.7480 1
C C3 2 0.4915 0.2500 0.7549 1
O O4 4 0.1124 0.0141 0.8270 1
O O5 4 0.4180 0.5159 0.3280 1
O O6 2 0.1240 0.2500 0.5781 1
O O7 2 0.4225 0.7500 0.0831 1
] | 4.055 | 0.026 | 0.6211 | 0.0325 |
MP | CsYCdSe3 | data_[Cs4Y4Cd4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3084]
_cell_length_b [16.3816]
_cell_length_c [11.2284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsYCdSe3]
_chemical_formula_sum '[Cs4 Y4 Cd4 Se12]'
_cell_volume [792.4770]
_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 0.0000 0.2558 0.7500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.4606 0.2500 1
Se Se3 8 0.0000 0.3832 0.0453 1
Se Se4 4 0.0000 0.0604 0.2500 1
] | 2.085 | 0.0 | 0.4644 | 0.0 |
MP | Li3Sb(PO4)2 | data_[Li12Sb4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
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 [5.0873]
_cell_length_b [18.9431]
_cell_length_c [8.1872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Sb(PO4)2]
_chemical_formula_sum '[Li12 Sb4 P8 O32]'
_cell_volume [625.3720]
_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 0.0345 0.0457 0.3034 1
Li Li1 4 0.2638 0.6161 0.9968 1
Li Li2 4 0.3791 0.2010 0.6777 1
Sb Sb3 4 0.1805 0.1241 0.9837 1
P P4 4 0.1080 0.7155 0.2930 1
P P5 4 0.4663 0.0347 0.7566 1
O O6 4 0.0392 0.6767 0.1073 1
O O7 4 0.1391 0.0560 0.7263 1
O O8 4 0.1615 0.7028 0.7837 1
O O9 4 0.1821 0.2039 0.1913 1
O O10 4 0.2259 0.5559 0.5243 1
O O11 4 0.4405 0.6893 0.4987 1
O O12 4 0.4505 0.5482 0.2350 1
O O13 4 0.4632 0.0702 0.5875 1
] | 3.347 | 0.087 | 0.5744 | 0.0835 |
MP | LiCrO2 | data_[Li4Cr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.0581]
_cell_length_b [4.0581]
_cell_length_c [8.8061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiCrO2]
_chemical_formula_sum '[Li4 Cr4 O8]'
_cell_volume [145.0199]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0000 0.2305 1
] | 1.772 | 0.038 | 0.4288 | 0.0438 |
MP | Rb2MnSi5O12 | data_[Rb16Mn8Si40O96]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.6274]
_cell_length_b [13.9808]
_cell_length_c [13.8619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2MnSi5O12]
_chemical_formula_sum '[Rb16 Mn8 Si40 O96]'
_cell_volume [2640.9919]
_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 0.1181 0.1029 0.3939 1
Rb Rb1 8 0.1279 0.6385 0.6516 1
Mn Mn2 8 0.1265 0.6680 0.9407 1
Si Si3 8 0.0904 0.6142 0.3679 1
Si Si4 8 0.0953 0.1351 0.6833 1
Si Si5 8 0.1265 0.1669 0.1032 1
Si Si6 8 0.1495 0.0957 0.8943 1
Si Si7 8 0.1715 0.5758 0.1570 1
O O8 8 0.0155 0.6260 0.8515 1
O O9 8 0.0256 0.1390 0.1603 1
O O10 8 0.0862 0.5034 0.4076 1
O O11 8 0.1017 0.1532 0.8010 1
O O12 8 0.1022 0.6298 0.0819 1
O O13 8 0.1151 0.1645 0.9862 1
O O14 8 0.1378 0.6857 0.4446 1
O O15 8 0.1528 0.6158 0.2667 1
O O16 8 0.1584 0.2241 0.6331 1
O O17 8 0.1628 0.0417 0.6543 1
O O18 8 0.2088 0.0903 0.1392 1
O O19 8 0.2347 0.5799 0.8867 1
] | 3.164 | 0.0 | 0.5609 | 0.0 |
MP | Li2V5Cr2O12 | data_[Li4V10Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0952]
_cell_length_b [9.0964]
_cell_length_c [9.8678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2V5Cr2O12]
_chemical_formula_sum '[Li4 V10 Cr4 O24]'
_cell_volume [446.2623]
_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 0.2560 0.5805 0.4936 1
Li Li1 2 0.4962 0.4207 0.7416 1
V V2 2 0.0128 0.7381 0.2596 1
V V3 2 0.2458 0.9337 0.5046 1
V V4 2 0.2467 0.4174 0.0016 1
V V5 2 0.2504 0.0725 0.9925 1
V V6 2 0.4858 0.7459 0.7402 1
Cr Cr7 2 0.2460 0.7427 0.9957 1
Cr Cr8 2 0.2464 0.2523 0.4951 1
O O9 2 0.1068 0.3960 0.6191 1
O O10 2 0.1249 0.0957 0.6041 1
O O11 2 0.1254 0.5891 0.1147 1
O O12 2 0.1309 0.8975 0.1111 1
O O13 2 0.1398 0.7719 0.6157 1
O O14 2 0.1498 0.2388 0.1095 1
O O15 2 0.3576 0.2543 0.8838 1
O O16 2 0.3664 0.7730 0.3812 1
O O17 2 0.3792 0.9004 0.8863 1
O O18 2 0.3800 0.0964 0.3836 1
O O19 2 0.3833 0.5865 0.8842 1
O O20 2 0.4062 0.4058 0.3892 1
] | 1.296 | 0.094 | 0.3641 | 0.0886 |
MP | Hg3S2BrCl | data_[Hg24S16Br8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0954]
_cell_length_b [9.5883]
_cell_length_c [9.4912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg3S2BrCl]
_chemical_formula_sum '[Hg24 S16 Br8 Cl8]'
_cell_volume [1646.7323]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.1245 0.2314 0.7009 1
Hg Hg1 4 0.0000 0.2452 0.0000 1
Hg Hg2 4 0.0219 0.5000 0.2833 1
Hg Hg3 4 0.2289 0.0000 0.2890 1
Hg Hg4 4 0.2500 0.2500 0.0000 1
S S5 8 0.0095 0.2466 0.2567 1
S S6 8 0.2409 0.2512 0.2577 1
Br Br7 4 0.1250 0.0000 0.9777 1
Br Br8 4 0.1252 0.5000 0.9936 1
Cl Cl9 4 0.1163 0.5000 0.5279 1
Cl Cl10 4 0.1282 0.0000 0.5190 1
] | 1.639 | 0.003 | 0.4121 | 0.0058 |
MP | PrTmS3 | data_[Pr8Tm8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0439]
_cell_length_b [3.9720]
_cell_length_c [21.5806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrTmS3]
_chemical_formula_sum '[Pr8 Tm8 S24]'
_cell_volume [927.5105]
_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
[
Pr Pr0 2 0.0916 0.7500 0.8633 1
Pr Pr1 2 0.2016 0.7500 0.5368 1
Pr Pr2 2 0.3027 0.2500 0.2350 1
Pr Pr3 2 0.3087 0.7500 0.7327 1
Tm Tm4 2 0.0303 0.7500 0.3517 1
Tm Tm5 2 0.1795 0.7500 0.0467 1
Tm Tm6 2 0.4471 0.7500 0.4176 1
Tm Tm7 2 0.4775 0.2500 0.9121 1
S S8 2 0.0366 0.7500 0.7283 1
S S9 2 0.0585 0.2500 0.4447 1
S S10 2 0.0852 0.2500 0.9632 1
S S11 2 0.1244 0.7500 0.1636 1
S S12 2 0.2042 0.2500 0.6351 1
S S13 2 0.2531 0.2500 0.8261 1
S S14 2 0.2545 0.7500 0.3246 1
S S15 2 0.3419 0.2500 0.0994 1
S S16 2 0.3552 0.2500 0.4857 1
S S17 2 0.3644 0.7500 0.9638 1
S S18 2 0.4536 0.7500 0.6332 1
S S19 2 0.4941 0.7500 0.2205 1
] | 0.648 | 0.0 | 0.2423 | 0.0 |
MP | Cr7(PO4)6 | data_[Cr7P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3635]
_cell_length_b [8.1620]
_cell_length_c [9.4614]
_cell_angle_alpha [106.8722]
_cell_angle_beta [108.5259]
_cell_angle_gamma [100.5975]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr7(PO4)6]
_chemical_formula_sum '[Cr7 P6 O24]'
_cell_volume [424.7440]
_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 2 0.0480 0.2139 0.0262 1
Cr Cr1 2 0.2832 0.3224 0.7959 1
Cr Cr2 2 0.3810 0.9603 0.6097 1
Cr Cr3 1 0.0000 0.5000 0.5000 1
P P4 2 0.0956 0.0971 0.3343 1
P P5 2 0.2265 0.6471 0.2637 1
P P6 2 0.3956 0.7417 0.8646 1
O O7 2 0.0111 0.6826 0.1507 1
O O8 2 0.0721 0.0483 0.1553 1
O O9 2 0.1172 0.0281 0.6607 1
O O10 2 0.1246 0.2913 0.4183 1
O O11 2 0.2048 0.4491 0.2053 1
O O12 2 0.2272 0.7100 0.4364 1
O O13 2 0.2530 0.7917 0.9642 1
O O14 2 0.2718 0.5460 0.7348 1
O O15 2 0.3147 0.0421 0.4186 1
O O16 2 0.3648 0.2493 0.0114 1
O O17 2 0.4438 0.8695 0.7807 1
O O18 2 0.4547 0.7586 0.2634 1
] | 0.745 | 0.002 | 0.2642 | 0.0042 |
MP | ThNb4O12 | data_[Th6Nb24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.6029]
_cell_length_b [16.0134]
_cell_length_c [16.9076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ThNb4O12]
_chemical_formula_sum '[Th6 Nb24 O72]'
_cell_volume [1516.9750]
_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
[
Th Th0 4 0.0000 0.5000 0.3278 1
Th Th1 2 0.0000 0.0000 0.0000 1
Nb Nb2 8 0.0000 0.1338 0.1734 1
Nb Nb3 8 0.0000 0.3764 0.1573 1
Nb Nb4 4 0.0000 0.1197 0.5000 1
Nb Nb5 4 0.0000 0.3642 0.5000 1
O O6 16 0.2321 0.3872 0.2605 1
O O7 16 0.2477 0.1074 0.0802 1
O O8 16 0.2478 0.1219 0.4153 1
O O9 8 0.0000 0.2523 0.1703 1
O O10 4 0.0000 0.0000 0.1541 1
O O11 4 0.0000 0.2483 0.5000 1
O O12 4 0.0000 0.5000 0.1821 1
O O13 2 0.0000 0.0000 0.5000 1
O O14 2 0.0000 0.5000 0.5000 1
] | 1.939 | 0.027 | 0.4483 | 0.0335 |
MP | Er(CuS)3 | data_[Er6Cu18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6641]
_cell_length_b [6.6641]
_cell_length_c [18.9515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er(CuS)3]
_chemical_formula_sum '[Er6 Cu18 S18]'
_cell_volume [728.8741]
_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
[
Er Er0 6 0.0000 0.0000 0.1665 1
Cu Cu1 18 0.0000 0.3371 0.3767 1
S S2 18 0.0002 0.3325 0.2494 1
] | 1.446 | 0.0 | 0.3861 | 0.0 |
MP | CsGd(MoO4)2 | data_[Cs4Gd4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9483]
_cell_length_b [10.7527]
_cell_length_c [7.8546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsGd(MoO4)2]
_chemical_formula_sum '[Cs4 Gd4 Mo8 O32]'
_cell_volume [697.6437]
_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 0.0000 0.1972 0.7500 1
Gd Gd1 4 0.0000 0.2295 0.2500 1
Mo Mo2 8 0.1934 0.4991 0.2337 1
O O3 8 0.0239 0.3934 0.4694 1
O O4 8 0.1334 0.0782 0.1985 1
O O5 8 0.1877 0.4301 0.9330 1
O O6 8 0.2276 0.1553 0.6276 1
] | 2.943 | 0.041 | 0.5437 | 0.0465 |
MP | K3SO4F | data_[K3S1O4F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.4671]
_cell_length_b [5.4671]
_cell_length_c [5.4671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [K3SO4F]
_chemical_formula_sum '[K3 S1 O4 F1]'
_cell_volume [163.4068]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.5000 1
S S1 1 0.5000 0.5000 0.5000 1
O O2 4 0.3421 0.3421 0.6579 1
F F3 1 0.0000 0.0000 0.0000 1
] | 4.951 | 0.01 | 0.6707 | 0.0152 |
MP | LiFePO4 | data_[Li8Fe8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.7707]
_cell_length_b [11.1697]
_cell_length_c [9.4805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li8 Fe8 P8 O32]'
_cell_volume [611.0848]
_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 0.0000 0.0000 0.4340 1
Fe Fe1 8 0.0000 0.0000 0.8122 1
P P2 8 0.0000 0.0000 0.1295 1
O O3 16 0.0855 0.1764 0.4747 1
O O4 16 0.1067 0.3297 0.2746 1
] | 3.9 | 0.065 | 0.6115 | 0.0667 |
MP | ZnAg(PO3)3 | data_[Zn8Ag8P24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [14.1746]
_cell_length_b [10.8934]
_cell_length_c [10.1516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [ZnAg(PO3)3]
_chemical_formula_sum '[Zn8 Ag8 P24 O72]'
_cell_volume [1567.5103]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.2500 0.5000 0.4673 1
Ag Ag2 8 0.1236 0.2480 0.5218 1
P P3 8 0.1010 0.4716 0.2150 1
P P4 8 0.1260 0.2516 0.0510 1
P P5 8 0.1486 0.0456 0.2381 1
O O6 8 0.0546 0.1767 0.9769 1
O O7 8 0.0666 0.3490 0.1377 1
O O8 8 0.0935 0.0818 0.3587 1
O O9 8 0.1061 0.0443 0.6423 1
O O10 8 0.1503 0.4431 0.6207 1
O O11 8 0.1503 0.4336 0.3389 1
O O12 8 0.1798 0.1693 0.1604 1
O O13 8 0.2022 0.3171 0.9758 1
O O14 4 0.0000 0.4683 0.7500 1
O O15 4 0.2500 0.0000 0.2898 1
] | 3.208 | 0.004 | 0.5642 | 0.0073 |
MP | Li6Nd6Sb(TeO8)3 | data_[Li24Nd24Sb4Te12O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.9805]
_cell_length_b [12.7374]
_cell_length_c [12.7329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li6Nd6Sb(TeO8)3]
_chemical_formula_sum '[Li24 Nd24 Sb4 Te12 O96]'
_cell_volume [2066.0057]
_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 0.1247 0.2496 0.6243 1
Li Li1 8 0.2493 0.0003 0.8741 1
Li Li2 4 0.0000 0.1252 0.2500 1
Li Li3 4 0.0000 0.3754 0.7500 1
Nd Nd4 8 0.1245 0.2510 0.1252 1
Nd Nd5 8 0.2492 0.5004 0.8738 1
Nd Nd6 4 0.0000 0.1248 0.7500 1
Nd Nd7 4 0.0000 0.3757 0.2500 1
Sb Sb8 4 0.0000 0.5000 0.0000 1
Te Te9 4 0.0000 0.0000 0.0000 1
Te Te10 4 0.2500 0.2500 0.0000 1
Te Te11 4 0.2500 0.2500 0.5000 1
O O12 8 0.0256 0.3531 0.4728 1
O O13 8 0.0268 0.1431 0.5771 1
O O14 8 0.0497 0.0268 0.4062 1
O O15 8 0.0536 0.4745 0.7002 1
O O16 8 0.1065 0.2765 0.9065 1
O O17 8 0.1071 0.7770 0.8077 1
O O18 8 0.1430 0.0501 0.1696 1
O O19 8 0.1471 0.4470 0.1216 1
O O20 8 0.1998 0.1068 0.9234 1
O O21 8 0.2007 0.3932 0.4778 1
O O22 8 0.2231 0.2997 0.8299 1
O O23 8 0.2234 0.2002 0.6166 1
] | 3.133 | 0.011 | 0.5586 | 0.0164 |
MP | SrNb6O16 | data_[Sr2Nb12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Amm2]
_cell_length_a [3.9169]
_cell_length_b [10.5420]
_cell_length_c [15.0306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrNb6O16]
_chemical_formula_sum '[Sr2 Nb12 O32]'
_cell_volume [620.6417]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.5000 0.0000 0.6015 1
Nb Nb1 4 0.0000 0.1810 0.4391 1
Nb Nb2 4 0.0000 0.1873 0.1852 1
Nb Nb3 2 0.0000 0.0000 0.0067 1
Nb Nb4 2 0.0000 0.0000 0.7937 1
O O5 4 0.0000 0.1247 0.8890 1
O O6 4 0.0000 0.1282 0.6850 1
O O7 4 0.0000 0.1495 0.3166 1
O O8 4 0.0000 0.1919 0.0463 1
O O9 4 0.5000 0.1705 0.4626 1
O O10 4 0.5000 0.1843 0.1888 1
O O11 2 0.0000 0.0000 0.1427 1
O O12 2 0.0000 0.0000 0.4884 1
O O13 2 0.5000 0.0000 0.7752 1
O O14 2 0.5000 0.0000 0.9966 1
] | 1.632 | 0.025 | 0.4112 | 0.0315 |
MP | KNi3As3O11 | data_[K4Ni12As12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2560]
_cell_length_b [9.8432]
_cell_length_c [10.4156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNi3As3O11]
_chemical_formula_sum '[K4 Ni12 As12 O44]'
_cell_volume [912.5852]
_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 0.4091 0.2326 0.9100 1
Ni Ni1 4 0.0877 0.6322 0.7635 1
Ni Ni2 4 0.0911 0.1289 0.0994 1
Ni Ni3 4 0.2618 0.6370 0.1185 1
As As4 4 0.0985 0.1571 0.4315 1
As As5 4 0.2284 0.5738 0.4144 1
As As6 4 0.4071 0.5568 0.7593 1
O O7 4 0.0639 0.7410 0.0858 1
O O8 4 0.0733 0.0030 0.9141 1
O O9 4 0.0853 0.2271 0.2711 1
O O10 4 0.1041 0.5167 0.9353 1
O O11 4 0.2350 0.2361 0.5846 1
O O12 4 0.2374 0.7472 0.4355 1
O O13 4 0.2423 0.5023 0.7507 1
O O14 4 0.2540 0.5164 0.2767 1
O O15 4 0.3868 0.5124 0.5789 1
O O16 4 0.4189 0.7283 0.7705 1
O O17 4 0.4430 0.5334 0.1179 1
] | 2.563 | 0.001 | 0.5113 | 0.0024 |
MP | LiGa5O8 | data_[Li2Ga10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [5.9431]
_cell_length_b [5.8416]
_cell_length_c [8.2970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [LiGa5O8]
_chemical_formula_sum '[Li2 Ga10 O16]'
_cell_volume [288.0481]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.5000 1
Ga Ga1 4 0.0000 0.2435 0.8841 1
Ga Ga2 4 0.2500 0.2695 0.2500 1
Ga Ga3 2 0.0000 0.0000 0.5000 1
O O4 8 0.2380 0.2406 0.4883 1
O O5 4 0.0000 0.0180 0.2572 1
O O6 4 0.0000 0.4908 0.2449 1
] | 2.614 | 0.006 | 0.5159 | 0.0101 |
MP | KBiO3 | data_[K12Bi12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2057]
_cell_length_b [10.2892]
_cell_length_c [10.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KBiO3]
_chemical_formula_sum '[K12 Bi12 O36]'
_cell_volume [1069.6285]
_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
[
K K0 8 0.1539 0.1659 0.3089 1
K K1 4 0.2500 0.2500 0.0000 1
Bi Bi2 4 0.0000 0.3411 0.5000 1
Bi Bi3 4 0.0001 0.5000 0.8403 1
Bi Bi4 4 0.1590 0.0000 0.6609 1
O O5 8 0.0026 0.3354 0.2892 1
O O6 8 0.1643 0.2125 0.6601 1
O O7 4 0.0000 0.3604 0.0000 1
O O8 4 0.0054 0.0000 0.3645 1
O O9 4 0.1400 0.5000 0.6361 1
O O10 4 0.2128 0.5000 0.3799 1
O O11 4 0.2141 0.5000 0.0492 1
] | 0.491 | 0.009 | 0.2026 | 0.014 |
MP | Fe5(GeO4)3 | data_[Fe20Ge12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.9458]
_cell_length_b [6.9458]
_cell_length_c [19.2389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Fe5(GeO4)3]
_chemical_formula_sum '[Fe20 Ge12 O48]'
_cell_volume [928.1649]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0000 0.0000 0.2285 1
Fe Fe1 8 0.2416 0.7500 0.1250 1
Fe Fe2 4 0.0000 0.0000 0.5000 1
Ge Ge3 8 0.1586 0.2500 0.6250 1
Ge Ge4 4 0.0000 0.0000 0.0000 1
O O5 16 0.0155 0.7264 0.5551 1
O O6 16 0.0305 0.7328 0.3993 1
O O7 16 0.0592 0.7124 0.2029 1
] | 1.699 | 0.029 | 0.4198 | 0.0354 |
MP | Ge3Sb2O9 | data_[Ge6Sb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.1972]
_cell_length_b [7.1972]
_cell_length_c [10.0512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ge3Sb2O9]
_chemical_formula_sum '[Ge6 Sb4 O18]'
_cell_volume [450.8950]
_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 6 0.0781 0.2868 0.2500 1
Sb Sb1 4 0.3333 0.6667 0.9966 1
O O2 12 0.0957 0.4307 0.1045 1
O O3 6 0.0710 0.2634 0.7500 1
] | 3.048 | 0.032 | 0.552 | 0.0383 |
MP | Ba5Er8Zn4O21 | data_[Ba10Er16Zn8O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [13.8104]
_cell_length_b [13.8104]
_cell_length_c [5.7226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5Er8Zn4O21]
_chemical_formula_sum '[Ba10 Er16 Zn8 O42]'
_cell_volume [1091.4573]
_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 0.0355 0.3601 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Er Er2 8 0.0888 0.8584 0.5000 1
Er Er3 8 0.1682 0.2475 0.0000 1
Zn Zn4 8 0.0406 0.7501 0.0000 1
O O5 16 0.0483 0.1774 0.2509 1
O O6 16 0.1487 0.7434 0.2491 1
O O7 8 0.0388 0.3710 0.0000 1
O O8 2 0.0000 0.0000 0.5000 1
] | 3.362 | 0.013 | 0.5755 | 0.0188 |
MP | Sb2POF13 | data_[Sb8P4O4F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4699]
_cell_length_b [15.0466]
_cell_length_c [10.5738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2POF13]
_chemical_formula_sum '[Sb8 P4 O4 F52]'
_cell_volume [1178.4197]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1379 0.2434 0.4601 1
Sb Sb1 4 0.2166 0.5626 0.2107 1
P P2 4 0.2364 0.6295 0.6625 1
O O3 4 0.0646 0.6795 0.6410 1
F F4 4 0.0134 0.1400 0.3603 1
F F5 4 0.0300 0.7251 0.9237 1
F F6 4 0.0527 0.0343 0.6876 1
F F7 4 0.1372 0.5837 0.3723 1
F F8 4 0.2134 0.5308 0.6335 1
F F9 4 0.2377 0.1524 0.0395 1
F F10 4 0.2572 0.2416 0.8150 1
F F11 4 0.2607 0.5529 0.0393 1
F F12 4 0.3103 0.1629 0.5390 1
F F13 4 0.3234 0.6346 0.8003 1
F F14 4 0.3391 0.6739 0.2254 1
F F15 4 0.3806 0.6610 0.5832 1
F F16 4 0.4186 0.0054 0.7809 1
] | 4.148 | 0.0 | 0.6267 | 0.0 |
MP | Sc2GaN3 | data_[Sc16Ga8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.5345]
_cell_length_b [9.7604]
_cell_length_c [11.0876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2GaN3]
_chemical_formula_sum '[Sc16 Ga8 N24]'
_cell_volume [594.3691]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.1932 0.8865 0.9322 1
Sc Sc1 8 0.2276 0.2090 0.8634 1
Ga Ga2 8 0.2211 0.4971 0.3350 1
N N3 8 0.1203 0.3220 0.3904 1
N N4 8 0.1729 0.1068 0.0218 1
N N5 4 0.0000 0.0387 0.7500 1
N N6 4 0.0000 0.3701 0.7500 1
] | 1.45 | 0.347 | 0.3867 | 0.2311 |
MP | Li2V3O6 | data_[Li4V6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0978]
_cell_length_b [9.0045]
_cell_length_c [5.2111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2V3O6]
_chemical_formula_sum '[Li4 V6 O12]'
_cell_volume [226.8725]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.3322 0.0000 1
Li Li1 2 0.0000 0.6677 0.0000 1
V V2 2 0.0000 0.1641 0.5000 1
V V3 2 0.0000 0.4974 0.5000 1
V V4 2 0.0000 0.8385 0.5000 1
O O5 4 0.2292 0.3251 0.7215 1
O O6 4 0.2425 0.0034 0.7213 1
O O7 4 0.2474 0.6715 0.7115 1
] | 0.69 | 0.055 | 0.252 | 0.0585 |
MP | VF4 | data_[V2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.9802]
_cell_length_b [3.0912]
_cell_length_c [10.4695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [VF4]
_chemical_formula_sum '[V2 F8]'
_cell_volume [147.2165]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0137 0.3462 0.7536 1
F F1 2 0.2193 0.3433 0.6500 1
F F2 2 0.2503 0.1543 0.3589 1
F F3 2 0.7758 0.1582 0.1473 1
F F4 2 0.8294 0.3390 0.8668 1
] | 2.787 | 0.045 | 0.5308 | 0.0501 |
MP | Hg4BiSe2Cl5 | data_[Hg16Bi4Se8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7286]
_cell_length_b [10.6830]
_cell_length_c [16.9768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg4BiSe2Cl5]
_chemical_formula_sum '[Hg16 Bi4 Se8 Cl20]'
_cell_volume [1517.9307]
_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 4 0.1445 0.2495 0.5469 1
Hg Hg1 4 0.1708 0.7490 0.0496 1
Hg Hg2 4 0.4852 0.2458 0.4919 1
Hg Hg3 4 0.4887 0.0056 0.1468 1
Bi Bi4 4 0.0178 0.0002 0.2648 1
Se Se5 4 0.4564 0.2430 0.1322 1
Se Se6 4 0.4823 0.7332 0.6467 1
Cl Cl7 4 0.0638 0.2433 0.2972 1
Cl Cl8 4 0.1984 0.5023 0.1730 1
Cl Cl9 4 0.2120 0.0009 0.1967 1
Cl Cl10 4 0.2371 0.5368 0.4083 1
Cl Cl11 4 0.2646 0.5273 0.9404 1
] | 2.105 | 0.0 | 0.4665 | 0.0 |
MP | NaAl6Sb7(TeCl3)8 | data_[Na1Al6Sb7Te8Cl24]
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
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.9607]
_cell_length_b [12.5119]
_cell_length_c [12.7483]
_cell_angle_alpha [112.1343]
_cell_angle_beta [111.9938]
_cell_angle_gamma [101.0992]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaAl6Sb7(TeCl3)8]
_chemical_formula_sum '[Na1 Al6 Sb7 Te8 Cl24]'
_cell_volume [1509.9316]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.4800 0.0311 0.4698 1
Al Al1 1 0.1174 0.8336 0.2601 1
Al Al2 1 0.4199 0.2102 0.1179 1
Al Al3 1 0.4674 0.2942 0.7170 1
Al Al4 1 0.5321 0.7055 0.2849 1
Al Al5 1 0.5797 0.7900 0.8819 1
Al Al6 1 0.8806 0.1637 0.7403 1
Sb Sb7 1 0.1455 0.2311 0.4090 1
Sb Sb8 1 0.1462 0.4599 0.2459 1
Sb Sb9 1 0.2085 0.8001 0.8635 1
Sb Sb10 1 0.7912 0.1991 0.1353 1
Sb Sb11 1 0.8520 0.7699 0.5895 1
Sb Sb12 1 0.8543 0.5407 0.7539 1
Sb Sb13 1 0.9999 0.5004 0.5001 1
Te Te14 1 0.0351 0.1916 0.1392 1
Te Te15 1 0.1023 0.5337 0.7755 1
Te Te16 1 0.1088 0.7841 0.6114 1
Te Te17 1 0.2592 0.4966 0.5082 1
Te Te18 1 0.7411 0.5042 0.4917 1
Te Te19 1 0.8900 0.2156 0.3877 1
Te Te20 1 0.8980 0.4661 0.2246 1
Te Te21 1 0.9647 0.8086 0.8599 1
Cl Cl22 1 0.0130 0.3371 0.9207 1
Cl Cl23 1 0.0191 0.9234 0.3543 1
Cl Cl24 1 0.2326 0.9659 0.2323 1
Cl Cl25 1 0.2340 0.0821 0.9413 1
Cl Cl26 1 0.2519 0.7844 0.3858 1
Cl Cl27 1 0.2889 0.3227 0.7052 1
Cl Cl28 1 0.3574 0.5660 0.1118 1
Cl Cl29 1 0.3752 0.3267 0.2600 1
Cl Cl30 1 0.4438 0.1077 0.6868 1
Cl Cl31 1 0.4539 0.6784 0.9171 1
Cl Cl32 1 0.4686 0.2916 0.5449 1
Cl Cl33 1 0.4796 0.8951 0.8111 1
Cl Cl34 1 0.5196 0.1053 0.1901 1
Cl Cl35 1 0.5324 0.7037 0.4543 1
Cl Cl36 1 0.5462 0.3213 0.0828 1
Cl Cl37 1 0.5580 0.8898 0.3063 1
Cl Cl38 1 0.6247 0.6729 0.7405 1
Cl Cl39 1 0.6426 0.4348 0.8884 1
Cl Cl40 1 0.7119 0.6784 0.2955 1
Cl Cl41 1 0.7505 0.2176 0.6145 1
Cl Cl42 1 0.7660 0.9180 0.0587 1
Cl Cl43 1 0.7725 0.0347 0.7741 1
Cl Cl44 1 0.9799 0.0770 0.6448 1
Cl Cl45 1 0.9859 0.6631 0.0776 1
] | 1.467 | 0.0 | 0.3891 | 0.0 |
MP | Cr3AgO8 | data_[Cr6Ag2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6976]
_cell_length_b [5.5689]
_cell_length_c [7.1761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cr3AgO8]
_chemical_formula_sum '[Cr6 Ag2 O16]'
_cell_volume [346.9335]
_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 4 0.1533 0.5000 0.7176 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0417 0.2484 0.7006 1
O O4 4 0.2228 0.0000 0.4496 1
O O5 4 0.2480 0.5000 0.9207 1
] | 1.244 | 0.0 | 0.3561 | 0.0 |
MP | K4Nb8Si(P2O17)2 | data_[K4Nb8Si1P4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [10.7812]
_cell_length_b [10.7812]
_cell_length_c [6.5251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [K4Nb8Si(P2O17)2]
_chemical_formula_sum '[K4 Nb8 Si1 P4 O34]'
_cell_volume [758.4322]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.3002 1
K K1 1 0.0000 0.0000 0.5000 1
K K2 1 0.5000 0.5000 0.5000 1
Nb Nb3 4 0.1780 0.1780 0.0000 1
Nb Nb4 4 0.1866 0.5000 0.7978 1
Si Si5 1 0.5000 0.5000 0.0000 1
P P6 4 0.2402 0.2402 0.5000 1
O O7 8 0.1611 0.1964 0.3132 1
O O8 8 0.1725 0.3631 0.9784 1
O O9 8 0.2144 0.3781 0.5408 1
O O10 4 0.0000 0.1754 0.9718 1
O O11 4 0.3746 0.5000 0.8514 1
O O12 2 0.0000 0.5000 0.7464 1
] | 1.933 | 0.0 | 0.4476 | 0.0 |
MP | Ba2TiO4 | data_[Ba2Ti1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9821]
_cell_length_b [3.9821]
_cell_length_c [8.7882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2TiO4]
_chemical_formula_sum '[Ba2 Ti1 O4]'
_cell_volume [139.3515]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.2744 1
Ti Ti1 1 0.5000 0.5000 0.5000 1
O O2 2 0.0000 0.5000 0.5000 1
O O3 2 0.5000 0.5000 0.2734 1
] | 1.881 | 0.16 | 0.4417 | 0.1324 |
MP | Li4MnCr(WO6)2 | data_[Li4Mn1Cr1W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0878]
_cell_length_b [5.3539]
_cell_length_c [7.3879]
_cell_angle_alpha [86.1605]
_cell_angle_beta [89.9181]
_cell_angle_gamma [89.8953]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4MnCr(WO6)2]
_chemical_formula_sum '[Li4 Mn1 Cr1 W2 O12]'
_cell_volume [200.7868]
_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 0.4999 0.0384 0.2704 1
Li Li1 1 0.5002 0.0811 0.7882 1
Li Li2 1 0.9980 0.5813 0.2910 1
Li Li3 1 0.9998 0.5346 0.7671 1
Mn Mn4 1 0.5007 0.5024 0.5008 1
Cr Cr5 1 0.9962 0.0043 0.0031 1
W W6 1 0.0008 0.0047 0.5032 1
W W7 1 0.4971 0.5082 0.0014 1
O O8 1 0.1150 0.9883 0.2480 1
O O9 1 0.1895 0.6838 0.5518 1
O O10 1 0.1985 0.3009 0.9379 1
O O11 1 0.3045 0.8048 0.9360 1
O O12 1 0.3134 0.1855 0.5539 1
O O13 1 0.3822 0.4899 0.2489 1
O O14 1 0.6166 0.4842 0.7476 1
O O15 1 0.6900 0.1813 0.0518 1
O O16 1 0.6985 0.7969 0.4346 1
O O17 1 0.8049 0.3015 0.4346 1
O O18 1 0.8120 0.6813 0.0529 1
O O19 1 0.8823 0.9890 0.7481 1
] | 0.719 | 0.096 | 0.2585 | 0.09 |
MP | LiCaUF8 | data_[Li2Ca2U2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.3044]
_cell_length_b [5.3044]
_cell_length_c [11.0037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiCaUF8]
_chemical_formula_sum '[Li2 Ca2 U2 F16]'
_cell_volume [309.6037]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ca Ca1 2 0.0000 0.5000 0.7500 1
U U2 2 0.0000 0.0000 0.5000 1
F F3 8 0.1649 0.2075 0.3482 1
F F4 8 0.1749 0.7195 0.9231 1
] | 0.384 | 0.025 | 0.1718 | 0.0315 |
MP | NaLaH2S2O9 | data_[Na3La3H6S6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
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 [P3_1]
_cell_length_a [7.2026]
_cell_length_b [7.2026]
_cell_length_c [12.8159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [NaLaH2S2O9]
_chemical_formula_sum '[Na3 La3 H6 S6 O27]'
_cell_volume [575.7887]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0026 0.4782 0.1658 1
La La1 3 0.4408 0.0020 0.3323 1
H H2 3 0.0379 0.9415 0.0381 1
H H3 3 0.0920 0.0588 0.6221 1
S S4 3 0.0032 0.4384 0.9190 1
S S5 3 0.4423 0.0022 0.0794 1
O O6 3 0.0936 0.0049 0.3295 1
O O7 3 0.1204 0.6189 0.8437 1
O O8 3 0.1283 0.3748 0.4776 1
O O9 3 0.1361 0.6210 0.3423 1
O O10 3 0.1542 0.4066 0.9858 1
O O11 3 0.3700 0.1276 0.5208 1
O O12 3 0.4101 0.1529 0.0125 1
O O13 3 0.4966 0.3769 0.8212 1
O O14 3 0.5186 0.3838 0.3227 1
] | 4.536 | 0.005 | 0.6488 | 0.0088 |
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 [Pmn2_1]
_cell_length_a [9.2602]
_cell_length_b [4.7506]
_cell_length_c [4.7547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ta2CrNO5]
_chemical_formula_sum '[Ta4 Cr2 N2 O10]'
_cell_volume [209.1699]
_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 4 0.1621 0.2555 0.5151 1
Cr Cr1 2 0.0000 0.7515 0.9953 1
N N2 2 0.0000 0.4481 0.6922 1
O O3 4 0.1688 0.9476 0.7983 1
O O4 4 0.1699 0.5540 0.1920 1
O O5 2 0.0000 0.0575 0.3017 1
] | 1.436 | 0.127 | 0.3847 | 0.1113 |
MP | TiMnO3 | data_[Ti2Mn2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2719]
_cell_length_b [5.9570]
_cell_length_c [6.1732]
_cell_angle_alpha [100.5994]
_cell_angle_beta [105.3100]
_cell_angle_gamma [92.3016]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiMnO3]
_chemical_formula_sum '[Ti2 Mn2 O6]'
_cell_volume [113.5693]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1221 0.4266 0.2571 1
Mn Mn1 2 0.3609 0.1138 0.7805 1
O O2 2 0.0656 0.6911 0.1029 1
O O3 2 0.2772 0.3670 0.5773 1
O O4 2 0.4179 0.7815 0.7931 1
] | 1.229 | 0.2 | 0.3537 | 0.156 |
MP | NbIn(PbO3)2 | data_[Nb4In4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3089]
_cell_length_b [8.3089]
_cell_length_c [8.3089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbIn(PbO3)2]
_chemical_formula_sum '[Nb4 In4 Pb8 O24]'
_cell_volume [573.6184]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.0000 0.5000 1
Pb Pb2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.0000 0.2415 1
] | 2.406 | 0.086 | 0.4968 | 0.0827 |
MP | SiO2 | data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [7.1959]
_cell_length_b [7.1959]
_cell_length_c [8.8965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [460.6674]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.2182 0.5000 0.1808 1
O O1 8 0.3141 0.3141 0.2500 1
O O2 4 0.0000 0.5000 0.2247 1
O O3 4 0.2448 0.5000 0.0000 1
] | 5.467 | 0.022 | 0.6956 | 0.0285 |
MP | SiP4H28(C5Cl2)2 | data_[Si1P4H28C10Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0698]
_cell_length_b [9.1889]
_cell_length_c [9.2630]
_cell_angle_alpha [92.6336]
_cell_angle_beta [91.0868]
_cell_angle_gamma [93.7349]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiP4H28(C5Cl2)2]
_chemical_formula_sum '[Si1 P4 H28 C10 Cl4]'
_cell_volume [599.6996]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.0000 0.5000 0.5000 1
P P1 2 0.1629 0.7065 0.6282 1
P P2 2 0.3850 0.8215 0.9122 1
H H3 2 0.0693 0.8741 0.9980 1
H H4 2 0.0695 0.1211 0.4233 1
H H5 2 0.0897 0.9459 0.7224 1
H H6 2 0.0990 0.1898 0.2478 1
H H7 2 0.1655 0.7356 0.1018 1
H H8 2 0.1717 0.5991 0.8594 1
H H9 2 0.2514 0.9225 0.1303 1
H H10 2 0.2861 0.8290 0.4225 1
H H11 2 0.3329 0.3156 0.0512 1
H H12 2 0.3786 0.1974 0.8994 1
H H13 2 0.3902 0.5918 0.7686 1
H H14 2 0.4033 0.8970 0.5891 1
H H15 2 0.4626 0.7266 0.5042 1
H H16 2 0.4886 0.6313 0.0743 1
C C17 2 0.0054 0.8499 0.6752 1
C C18 2 0.1993 0.8384 0.0484 1
C C19 2 0.2765 0.6630 0.7980 1
C C20 2 0.3478 0.7987 0.5258 1
C C21 2 0.4443 0.2761 0.9813 1
Cl Cl22 2 0.1414 0.3420 0.6356 1
Cl Cl23 2 0.2305 0.4871 0.3379 1
] | 3.347 | 0.043 | 0.5744 | 0.0483 |
MP | Al2Te5 | data_[Al4Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0209]
_cell_length_b [4.1935]
_cell_length_c [10.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2Te5]
_chemical_formula_sum '[Al4 Te10]'
_cell_volume [515.6172]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1339 0.5000 0.4009 1
Te Te1 4 0.0736 0.5000 0.8743 1
Te Te2 4 0.1877 0.0000 0.6005 1
Te Te3 2 0.0000 0.0000 0.0000 1
] | 1.046 | 0.0 | 0.3231 | 0.0 |
MP | Na3Ag3W2(OF)6 | data_[Na9Ag9W6O18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.8379]
_cell_length_b [5.8379]
_cell_length_c [29.2152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3Ag3W2(OF)6]
_chemical_formula_sum '[Na9 Ag9 W6 O18 F18]'
_cell_volume [862.2817]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.1337 1
Na Na1 3 -0.0000 0.0000 0.5000 1
Ag Ag2 6 0.0000 0.0000 0.3702 1
Ag Ag3 3 0.0000 0.0000 0.0000 1
W W4 6 0.0000 0.0000 0.2542 1
O O5 18 0.0330 0.2945 0.7179 1
F F6 18 0.0340 0.2752 0.2044 1
] | 2.324 | 0.002 | 0.4888 | 0.0042 |
MP | CaRe2H6C(NO5)2 | data_[Ca2Re4H12C2N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4443]
_cell_length_b [9.2512]
_cell_length_c [9.3124]
_cell_angle_alpha [111.5635]
_cell_angle_beta [91.2968]
_cell_angle_gamma [104.9310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaRe2H6C(NO5)2]
_chemical_formula_sum '[Ca2 Re4 H12 C2 N4 O20]'
_cell_volume [571.3772]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.4189 0.7839 0.5162 1
Re Re1 2 0.1627 0.3845 0.6390 1
Re Re2 2 0.2831 0.3267 0.1711 1
H H3 2 0.0181 0.1192 0.8296 1
H H4 2 0.0749 0.0087 0.3631 1
H H5 2 0.1493 0.8527 0.7696 1
H H6 2 0.1570 0.7201 0.0144 1
H H7 2 0.3435 0.9844 0.8396 1
H H8 2 0.3740 0.7260 0.0929 1
C C9 2 0.2458 0.8787 0.2443 1
N N10 2 0.0878 0.9256 0.2586 1
N N11 2 0.2618 0.7710 0.1049 1
O O12 2 0.0366 0.2693 0.1635 1
O O13 2 0.0766 0.6928 0.4349 1
O O14 2 0.1875 0.4696 0.8423 1
O O15 2 0.2669 0.2248 0.5755 1
O O16 2 0.2673 0.9072 0.7414 1
O O17 2 0.2719 0.5320 0.5682 1
O O18 2 0.3360 0.2504 0.9805 1
O O19 2 0.3748 0.5389 0.2563 1
O O20 2 0.3762 0.9346 0.3591 1
O O21 2 0.3792 0.2382 0.2787 1
] | 3.387 | 0.032 | 0.5773 | 0.0383 |
MP | Ho2TiO5 | data_[Ho8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4506]
_cell_length_b [3.6226]
_cell_length_c [15.4665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ho2TiO5]
_chemical_formula_sum '[Ho8 Ti4 O20]'
_cell_volume [417.4450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1005 0.2500 0.9159 1
Ho Ho1 4 0.1611 0.2500 0.2625 1
Ti Ti2 4 0.1134 0.2500 0.5764 1
O O3 4 0.0700 0.7500 0.8261 1
O O4 4 0.0733 0.7500 0.5467 1
O O5 4 0.1209 0.7500 0.3516 1
O O6 4 0.1579 0.7500 0.0050 1
O O7 4 0.2466 0.2500 0.6775 1
] | 3.208 | 0.044 | 0.5642 | 0.0492 |
MP | CrSiO4 | data_[Cr24Si24O96]
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 [Ia-3d]
_cell_length_a [11.2278]
_cell_length_b [11.2278]
_cell_length_c [11.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [CrSiO4]
_chemical_formula_sum '[Cr24 Si24 O96]'
_cell_volume [1415.4316]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
O O2 96 0.0284 0.0638 0.6603 1
] | 0.734 | 0.47 | 0.2618 | 0.2839 |
MP | Hg | data_[Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0740]
_cell_length_b [6.4834]
_cell_length_c [6.2467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg6]'
_cell_volume [225.6114]
_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
[
Hg Hg0 4 0.4169 0.6427 0.2601 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
] | 1.039 | 0.018 | 0.3219 | 0.0243 |
MP | Li5Br2N | data_[Li10Br4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9165]
_cell_length_b [6.0895]
_cell_length_c [11.8438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li5Br2N]
_chemical_formula_sum '[Li10 Br4 N2]'
_cell_volume [282.4644]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2171 0.1202 1
Li Li1 2 0.0000 0.5000 0.5000 1
Br Br2 4 0.0000 0.0000 0.3263 1
N N3 2 0.0000 0.0000 0.0000 1
] | 2.078 | 0.0 | 0.4636 | 0.0 |
MP | Sm2CoPtO6 | data_[Sm4Co2Pt2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
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 [5.4269]
_cell_length_b [5.8400]
_cell_length_c [9.4929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2CoPtO6]
_chemical_formula_sum '[Sm4 Co2 Pt2 O12]'
_cell_volume [246.7887]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2278 0.0712 0.7506 1
Co Co1 2 0.5000 0.0000 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1280 0.2019 0.4405 1
O O4 4 0.2556 0.6931 0.4464 1
O O5 4 0.3634 0.0416 0.2500 1
] | 1.772 | 0.005 | 0.4288 | 0.0088 |
MP | Li3Fe(PO4)2 | data_[Li24Fe8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.3818]
_cell_length_b [5.0296]
_cell_length_c [18.1112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Li3Fe(PO4)2]
_chemical_formula_sum '[Li24 Fe8 P16 O64]'
_cell_volume [1127.8801]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0358 0.0686 0.5537 1
Li Li1 4 0.0391 0.4654 0.8202 1
Li Li2 4 0.1143 0.5477 0.4924 1
Li Li3 4 0.1406 0.0679 0.7438 1
Li Li4 4 0.2096 0.9616 0.4194 1
Li Li5 4 0.2106 0.5901 0.6781 1
Fe Fe6 4 0.1030 0.0735 0.2371 1
Fe Fe7 4 0.1476 0.4449 0.9920 1
P P8 4 0.0302 0.5217 0.1492 1
P P9 4 0.0387 0.9697 0.9028 1
P P10 4 0.2146 0.5465 0.3264 1
P P11 4 0.2234 0.9981 0.0799 1
O O12 4 0.0070 0.8007 0.1846 1
O O13 4 0.0191 0.5595 0.0629 1
O O14 4 0.0229 0.0154 0.8181 1
O O15 4 0.0514 0.6826 0.6785 1
O O16 4 0.0539 0.6657 0.9194 1
O O17 4 0.0561 0.9190 0.4483 1
O O18 4 0.1098 0.0979 0.0594 1
O O19 4 0.1101 0.3853 0.3101 1
O O20 4 0.1437 0.4242 0.1710 1
O O21 4 0.1441 0.1265 0.9209 1
O O22 4 0.1895 0.4313 0.7834 1
O O23 4 0.1949 0.1979 0.5473 1
O O24 4 0.2002 0.8487 0.3055 1
O O25 4 0.2281 0.5449 0.4121 1
O O26 4 0.2366 0.9645 0.1656 1
O O27 4 0.2451 0.7176 0.0449 1
] | 1.992 | 0.09 | 0.4543 | 0.0857 |
MP | MgB7 | data_[Mg8B56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9740]
_cell_length_b [10.4674]
_cell_length_c [8.1121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgB7]
_chemical_formula_sum '[Mg8 B56]'
_cell_volume [507.2672]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2500 0.1362 1
Mg Mg1 4 0.2500 0.2500 0.7500 1
B B2 16 0.1554 0.0635 0.3368 1
B B3 16 0.2464 0.0778 0.5447 1
B B4 8 0.0000 0.0822 0.6764 1
B B5 8 0.0000 0.1409 0.8849 1
B B6 8 0.0000 0.1661 0.4757 1
] | 1.541 | 0.0 | 0.3992 | 0.0 |
MP | Rb3MnBr5 | data_[Rb12Mn4Br20]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.4400]
_cell_length_b [9.4400]
_cell_length_c [15.4207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Rb3MnBr5]
_chemical_formula_sum '[Rb12 Mn4 Br20]'
_cell_volume [1374.1870]
_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 0.1671 0.6671 0.5000 1
Rb Rb1 4 0.0000 0.0000 0.2500 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
Br Br3 16 0.1463 0.3537 0.6514 1
Br Br4 4 0.0000 0.0000 0.0000 1
] | 2.677 | 0.0 | 0.5214 | 0.0 |
MP | Mg(GaS2)2 | data_[Mg12Ga24S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8657]
_cell_length_b [22.7677]
_cell_length_c [6.4766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg(GaS2)2]
_chemical_formula_sum '[Mg12 Ga24 S48]'
_cell_volume [1795.8624]
_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
[
Mg Mg0 4 0.0000 0.0436 0.7500 1
Mg Mg1 4 0.0000 0.1297 0.2500 1
Mg Mg2 4 0.0000 0.2178 0.7500 1
Ga Ga3 8 0.1840 0.2994 0.3534 1
Ga Ga4 8 0.2083 0.3750 0.8817 1
Ga Ga5 8 0.2118 0.4598 0.3820 1
S S6 8 0.1075 0.0439 0.4830 1
S S7 8 0.1083 0.1319 0.9830 1
S S8 8 0.1152 0.6982 0.4875 1
S S9 8 0.1254 0.3821 0.4998 1
S S10 8 0.1279 0.2163 0.4973 1
S S11 8 0.1331 0.4592 0.9986 1
] | 2.352 | 0.0 | 0.4916 | 0.0 |
MP | CoCl2 | data_[Co3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5248]
_cell_length_b [3.5248]
_cell_length_c [18.2447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CoCl2]
_chemical_formula_sum '[Co3 Cl6]'
_cell_volume [196.3102]
_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
[
Co Co0 3 0.0000 0.0000 0.0000 1
Cl Cl1 6 0.0000 0.0000 0.2602 1
] | 0.084 | 0.0 | 0.0563 | 0.0 |
MP | Cs4PbI6 | data_[Cs24Pb6I36]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.9049]
_cell_length_b [14.9049]
_cell_length_c [18.6261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs4PbI6]
_chemical_formula_sum '[Cs24 Pb6 I36]'
_cell_volume [3583.5406]
_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
[
Cs Cs0 18 0.0000 0.3759 0.2500 1
Cs Cs1 6 0.0000 0.0000 0.2500 1
Pb Pb2 6 0.0000 0.0000 0.0000 1
I I3 36 0.0293 0.1924 0.3981 1
] | 3.409 | 0.0 | 0.5788 | 0.0 |
MP | La3Si2S8Br | data_[La12Si8S32Br4]
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
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9597]
_cell_length_b [7.8871]
_cell_length_c [11.0472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La3Si2S8Br]
_chemical_formula_sum '[La12 Si8 S32 Br4]'
_cell_volume [1379.2720]
_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 8 0.1942 0.1198 0.1832 1
La La1 4 0.0000 0.3928 0.7500 1
Si Si2 8 0.1600 0.4662 0.5302 1
S S3 8 0.0669 0.3464 0.0481 1
S S4 8 0.1462 0.2548 0.6448 1
S S5 8 0.1491 0.4053 0.3414 1
S S6 8 0.2176 0.0720 0.9151 1
Br Br7 4 0.0000 0.0052 0.2500 1
] | 2.552 | 0.0 | 0.5103 | 0.0 |
MP | Al3P4H18C3N3O16 | data_[Al6P8H36C6N6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4753]
_cell_length_b [11.4195]
_cell_length_c [11.6195]
_cell_angle_alpha [72.4533]
_cell_angle_beta [89.4227]
_cell_angle_gamma [85.3412]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al3P4H18C3N3O16]
_chemical_formula_sum '[Al6 P8 H36 C6 N6 O32]'
_cell_volume [1068.5867]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.1484 0.6527 0.4255 1
Al Al1 2 0.2613 0.2883 0.7839 1
Al Al2 2 0.3198 0.9493 0.1325 1
P P3 2 0.0220 0.5280 0.6857 1
P P4 2 0.0225 0.1056 0.7604 1
P P5 2 0.4741 0.7679 0.3804 1
P P6 2 0.4762 0.1931 0.0196 1
H H7 2 0.0734 0.6128 0.0320 1
H H8 2 0.0761 0.6941 0.8144 1
H H9 2 0.0770 0.2644 0.0267 1
H H10 2 0.0988 0.7651 0.0393 1
H H11 2 0.1067 0.0053 0.4145 1
H H12 2 0.1088 0.8380 0.8214 1
H H13 2 0.1264 0.1529 0.4343 1
H H14 2 0.2198 0.9990 0.6137 1
H H15 2 0.2492 0.7228 0.8772 1
H H16 2 0.2662 0.3672 0.2556 1
H H17 2 0.2664 0.0919 0.3460 1
H H18 2 0.3433 0.9253 0.5319 1
H H19 2 0.3789 0.0677 0.5386 1
H H20 2 0.4056 0.5521 0.7478 1
H H21 2 0.4148 0.2966 0.3577 1
H H22 2 0.4233 0.5163 0.3060 1
H H23 2 0.4362 0.5239 0.1500 1
H H24 2 0.4363 0.3024 0.2091 1
C C25 2 0.0505 0.7116 0.9863 1
C C26 2 0.1907 0.0690 0.4253 1
C C27 2 0.4658 0.4676 0.2424 1
N N28 2 0.1266 0.7430 0.8661 1
N N29 2 0.2898 0.0097 0.5356 1
N N30 2 0.3896 0.3496 0.2688 1
O O31 2 0.0389 0.7935 0.3574 1
O O32 2 0.0567 0.3969 0.2386 1
O O33 2 0.0971 0.9931 0.7300 1
O O34 2 0.1038 0.5351 0.3665 1
O O35 2 0.1119 0.6127 0.5798 1
O O36 2 0.1177 0.9284 0.1519 1
O O37 2 0.1427 0.1634 0.8229 1
O O38 2 0.1449 0.4270 0.7613 1
O O39 2 0.3507 0.6706 0.4017 1
O O40 2 0.3536 0.1058 0.0929 1
O O41 2 0.3674 0.2928 0.6514 1
O O42 2 0.3873 0.8855 0.0199 1
O O43 2 0.3897 0.2784 0.9038 1
O O44 2 0.4206 0.8802 0.2707 1
O O45 2 0.4592 0.7329 0.9054 1
O O46 2 0.4949 0.8103 0.4919 1
] | 5.351 | 0.031 | 0.6902 | 0.0374 |
MP | ZrPbO3 | data_[Zr8Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [6.0423]
_cell_length_b [11.9561]
_cell_length_c [8.3861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [ZrPbO3]
_chemical_formula_sum '[Zr8 Pb8 O24]'
_cell_volume [605.8365]
_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
[
Zr Zr0 4 0.2409 0.1195 0.7478 1
Zr Zr1 4 0.2414 0.1198 0.2458 1
Pb Pb2 4 0.1907 0.3631 0.0114 1
Pb Pb3 4 0.1923 0.3578 0.5107 1
O O4 4 0.0334 0.2594 0.7247 1
O O5 4 0.0465 0.2645 0.2484 1
O O6 4 0.2102 0.6241 0.4915 1
O O7 4 0.2164 0.6495 0.9925 1
O O8 2 0.0000 0.0000 0.2264 1
O O9 2 0.0000 0.0000 0.7507 1
O O10 2 0.0000 0.5000 0.2071 1
O O11 2 0.0000 0.5000 0.7502 1
] | 3.209 | 0.03 | 0.5643 | 0.0364 |
MP | LiFeF4 | data_[Li4Fe4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8385]
_cell_length_b [3.9228]
_cell_length_c [6.6093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li4 Fe4 F16]'
_cell_volume [315.8147]
_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 0.1922 0.0000 0.7999 1
Fe Fe1 4 0.1090 0.0000 0.2066 1
F F2 4 0.0531 0.0000 0.8727 1
F F3 4 0.1180 0.5000 0.1914 1
F F4 4 0.1416 0.0000 0.4987 1
F F5 4 0.2498 0.5000 0.8427 1
] | 3.66 | 0.025 | 0.596 | 0.0315 |
MP | Ba2AlInO5 | data_[Ba8Al4In4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9329]
_cell_length_b [5.9329]
_cell_length_c [19.9825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba2AlInO5]
_chemical_formula_sum '[Ba8 Al4 In4 O20]'
_cell_volume [609.1396]
_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 0.3333 0.6667 0.3941 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Ba Ba2 2 0.3333 0.6667 0.7500 1
Al Al3 4 0.0000 0.0000 0.1633 1
In In4 4 0.3333 0.6667 0.5668 1
O O5 12 0.1632 0.3264 0.6343 1
O O6 6 0.0000 0.5000 0.0000 1
O O7 2 0.0000 0.0000 0.2500 1
] | 2.018 | 0.0 | 0.4571 | 0.0 |
MP | Sb3S2XeN(O2F9)2 | data_[Sb12S8Xe4N4O16F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Xe 2.6000 2.16 0.6200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5114]
_cell_length_b [10.8364]
_cell_length_c [18.5379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb3S2XeN(O2F9)2]
_chemical_formula_sum '[Sb12 S8 Xe4 N4 O16 F72]'
_cell_volume [2005.3103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0335 0.0749 0.3052 1
Sb Sb1 4 0.0865 0.7393 0.5403 1
Sb Sb2 4 0.3605 0.2108 0.8875 1
S S3 4 0.3417 0.1353 0.1542 1
S S4 4 0.3934 0.7459 0.3363 1
Xe Xe5 4 0.3337 0.0700 0.6177 1
N N6 4 0.4356 0.2413 0.6472 1
O O7 4 0.2136 0.1782 0.1525 1
O O8 4 0.3238 0.7285 0.7591 1
O O9 4 0.3762 0.6402 0.3779 1
O O10 4 0.4258 0.0581 0.2121 1
F F11 4 0.0118 0.7073 0.1285 1
F F12 4 0.0331 0.1400 0.5176 1
F F13 4 0.0510 0.1201 0.9808 1
F F14 4 0.0517 0.6826 0.2753 1
F F15 4 0.0885 0.5324 0.7407 1
F F16 4 0.1228 0.0063 0.6889 1
F F17 4 0.1358 0.5035 0.8958 1
F F18 4 0.1611 0.6989 0.4633 1
F F19 4 0.1987 0.1783 0.3186 1
F F20 4 0.2037 0.6409 0.6162 1
F F21 4 0.2164 0.6251 0.0783 1
F F22 4 0.2248 0.0907 0.8747 1
F F23 4 0.3162 0.2203 0.4714 1
F F24 4 0.3271 0.0701 0.0765 1
F F25 4 0.3791 0.6366 0.8837 1
F F26 4 0.3805 0.1652 0.7924 1
F F27 4 0.4640 0.1444 0.3871 1
F F28 4 0.4926 0.6193 0.5517 1
] | 1.699 | 0.141 | 0.4198 | 0.1204 |
MP | Cs6Ho21S34Cl | data_[Cs12Ho42S68Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2612]
_cell_length_b [19.6132]
_cell_length_c [13.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs6Ho21S34Cl]
_chemical_formula_sum '[Cs12 Ho42 S68 Cl2]'
_cell_volume [3452.3752]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0712 0.1228 0.7293 1
Cs Cs1 4 0.2316 0.0000 0.5849 1
Ho Ho2 8 0.1280 0.2994 0.3768 1
Ho Ho3 8 0.1368 0.3979 0.8934 1
Ho Ho4 8 0.2458 0.2912 0.7513 1
Ho Ho5 4 0.0000 0.0996 0.0000 1
Ho Ho6 4 0.0000 0.3014 0.0000 1
Ho Ho7 4 0.0000 0.3997 0.5000 1
Ho Ho8 4 0.2434 0.0000 0.2570 1
Ho Ho9 2 0.0000 0.5000 0.0000 1
S S10 8 0.0499 0.3994 0.1807 1
S S11 8 0.0610 0.3068 0.6893 1
S S12 8 0.0704 0.2032 0.1857 1
S S13 8 0.1821 0.3955 0.5632 1
S S14 8 0.1838 0.3021 0.0640 1
S S15 8 0.1896 0.2024 0.5582 1
S S16 8 0.1897 0.1003 0.0776 1
S S17 4 0.0587 0.0000 0.1789 1
S S18 4 0.0747 0.5000 0.6924 1
S S19 4 0.1824 0.5000 0.0583 1
Cl Cl20 2 0.0000 0.0000 0.5000 1
] | 1.959 | 0.0 | 0.4506 | 0.0 |
MP | Li2Mn3Si3O10 | data_[Li8Mn12Si12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1087]
_cell_length_b [4.9137]
_cell_length_c [10.6131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Mn3Si3O10]
_chemical_formula_sum '[Li8 Mn12 Si12 O40]'
_cell_volume [838.6899]
_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 0.0576 0.1928 0.4751 1
Mn Mn1 8 0.1520 0.2225 0.2073 1
Mn Mn2 4 0.2500 0.2500 0.5000 1
Si Si3 8 0.1532 0.3177 0.9010 1
Si Si4 4 0.0000 0.2011 0.7500 1
O O5 8 0.0415 0.0212 0.6407 1
O O6 8 0.0683 0.4251 0.8162 1
O O7 8 0.1471 0.4592 0.0398 1
O O8 8 0.1530 0.0140 0.3972 1
O O9 8 0.2308 0.4699 0.8347 1
] | 2.246 | 0.016 | 0.4811 | 0.0221 |
MP | CsCeSiS4 | data_[Cs4Ce4Si4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.2581]
_cell_length_b [6.7723]
_cell_length_c [6.5283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsCeSiS4]
_chemical_formula_sum '[Cs4 Ce4 Si4 S16]'
_cell_volume [807.2217]
_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 0.2153 0.2500 0.4977 1
Ce Ce1 4 0.0222 0.7500 0.2078 1
Si Si2 4 0.0847 0.7500 0.7122 1
S S3 8 0.1020 0.5021 0.9097 1
S S4 4 0.0279 0.2500 0.3746 1
S S5 4 0.1539 0.7500 0.4527 1
] | 0.023 | 0.0 | 0.0205 | 0.0 |
MP | CaTiSiO5 | data_[Ca4Ti4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6637]
_cell_length_b [8.7737]
_cell_length_c [7.1305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaTiSiO5]
_chemical_formula_sum '[Ca4 Ti4 Si4 O20]'
_cell_volume [380.6526]
_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 0.1717 0.2500 1
Ti Ti1 4 0.0000 0.5000 0.0000 1
Si Si2 4 0.0000 0.1803 0.7500 1
O O3 8 0.0991 0.2865 0.6156 1
O O4 8 0.1860 0.0633 0.9078 1
O O5 4 0.0000 0.4311 0.2500 1
] | 2.938 | 0.0 | 0.5433 | 0.0 |
MP | K2Zn3(SeO3)4 | data_[K8Zn12Se16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.6152]
_cell_length_b [8.8345]
_cell_length_c [14.0126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Zn3(SeO3)4]
_chemical_formula_sum '[K8 Zn12 Se16 O48]'
_cell_volume [1435.4353]
_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 0.2098 0.0075 0.4831 1
Zn Zn1 8 0.0254 0.3485 0.3981 1
Zn Zn2 4 0.0000 0.0006 0.2500 1
Se Se3 8 0.0208 0.3024 0.6290 1
Se Se4 8 0.1975 0.2191 0.2221 1
O O5 8 0.0655 0.1464 0.8544 1
O O6 8 0.0814 0.4365 0.9081 1
O O7 8 0.0846 0.2631 0.5228 1
O O8 8 0.1175 0.2058 0.3240 1
O O9 8 0.1355 0.3663 0.1543 1
O O10 8 0.1371 0.0604 0.1679 1
] | 4.126 | 0.0 | 0.6254 | 0.0 |
MP | CaCrF6 | data_[Ca3Cr3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5428]
_cell_length_b [5.5428]
_cell_length_c [14.3891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaCrF6]
_chemical_formula_sum '[Ca3 Cr3 F18]'
_cell_volume [382.8489]
_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
[
Ca Ca0 3 -0.0000 0.0000 0.5000 1
Cr Cr1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0382 0.6155 0.7417 1
] | 1.534 | 0.0 | 0.3983 | 0.0 |
MP | KXeO3F | data_[K4Xe4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.6245]
_cell_length_b [8.4617]
_cell_length_c [6.9726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KXeO3F]
_chemical_formula_sum '[K4 Xe4 O12 F4]'
_cell_volume [449.8437]
_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 0.1241 0.3527 0.7156 1
Xe Xe1 4 0.0925 0.8487 0.7500 1
O O2 4 0.1027 0.7637 0.4988 1
O O3 4 0.1787 0.6681 0.8852 1
O O4 4 0.2036 0.4747 0.2662 1
F F5 4 0.0423 0.9292 0.0964 1
] | 2.894 | 0.555 | 0.5397 | 0.3166 |
MP | NdH5(SeO4)2 | data_[Nd4H20Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8587]
_cell_length_b [7.1877]
_cell_length_c [16.4304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NdH5(SeO4)2]
_chemical_formula_sum '[Nd4 H20 Se8 O32]'
_cell_volume [809.9913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1276 0.3809 0.2853 1
H H1 4 0.0180 0.0703 0.4010 1
H H2 4 0.0585 0.2435 0.6046 1
H H3 4 0.0990 0.2288 0.4631 1
H H4 4 0.1769 0.4167 0.5751 1
H H5 4 0.2025 0.3241 0.9528 1
Se Se6 4 0.1320 0.1814 0.0757 1
Se Se7 4 0.1588 0.1210 0.7713 1
O O8 4 0.0237 0.6230 0.8002 1
O O9 4 0.0751 0.2843 0.9786 1
O O10 4 0.0916 0.3167 0.5558 1
O O11 4 0.0955 0.5937 0.4053 1
O O12 4 0.1010 0.1828 0.4052 1
O O13 4 0.1399 0.3822 0.1335 1
O O14 4 0.1876 0.0567 0.2372 1
O O15 4 0.1897 0.7025 0.2372 1
] | 4.454 | 0.0 | 0.6443 | 0.0 |
MP | K2YAuI6 | data_[K8Y4Au4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.0702]
_cell_length_b [12.0702]
_cell_length_c [12.0702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2YAuI6]
_chemical_formula_sum '[K8 Y4 Au4 I24]'
_cell_volume [1758.5042]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2508 1
] | 1.178 | 0.139 | 0.3455 | 0.1192 |
MP | Na5GaO4 | data_[Na40Ga8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.0050]
_cell_length_b [18.1731]
_cell_length_c [10.4527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5GaO4]
_chemical_formula_sum '[Na40 Ga8 O32]'
_cell_volume [1140.7090]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0771 0.1408 0.3009 1
Na Na1 8 0.0824 0.0647 0.5595 1
Na Na2 8 0.0896 0.5028 0.3368 1
Na Na3 8 0.1010 0.7480 0.9218 1
Na Na4 8 0.1055 0.6715 0.6734 1
Ga Ga5 8 0.1733 0.1237 0.0401 1
O O6 8 0.1385 0.6209 0.4526 1
O O7 8 0.1962 0.5458 0.1311 1
O O8 8 0.2350 0.7116 0.1254 1
O O9 8 0.2371 0.6253 0.8658 1
] | 2.424 | 0.0 | 0.4985 | 0.0 |
MP | Co2CN9(Cl2O3)2 | data_[Co8C4N36Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9706]
_cell_length_b [18.0906]
_cell_length_c [11.4643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Co2CN9(Cl2O3)2]
_chemical_formula_sum '[Co8 C4 N36 Cl16 O24]'
_cell_volume [2067.8672]
_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 8 0.1609 0.6151 0.4666 1
C C1 4 0.0815 0.7500 0.7898 1
N N2 8 0.0246 0.6717 0.4152 1
N N3 8 0.1141 0.5645 0.5682 1
N N4 8 0.2075 0.5687 0.3426 1
N N5 8 0.2086 0.1847 0.0230 1
N N6 4 0.2157 0.2500 0.0200 1
Cl Cl7 8 0.1782 0.0138 0.2968 1
Cl Cl8 4 0.0245 0.2500 0.5140 1
Cl Cl9 4 0.0601 0.7500 0.2244 1
O O10 8 0.0473 0.5740 0.0442 1
O O11 8 0.0815 0.6850 0.7892 1
O O12 8 0.1554 0.6067 0.0491 1
] | 0.305 | 1.314 | 0.1464 | 0.5291 |
MP | C | data_[C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [2.4684]
_cell_length_b [2.4684]
_cell_length_c [9.9991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [C]
_chemical_formula_sum '[C2]'
_cell_volume [52.7626]
_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
[
C C0 2 0.3333 0.6667 0.0000 1
] | 0.0 | 0.009 | 0.0 | 0.014 |
MP | K4PbO3 | data_[K32Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.6670]
_cell_length_b [11.7460]
_cell_length_c [18.9715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K4PbO3]
_chemical_formula_sum '[K32 Pb8 O24]'
_cell_volume [1485.6706]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0549 0.6188 0.7989 1
K K1 8 0.1269 0.1723 0.3523 1
K K2 8 0.2351 0.6878 0.5568 1
K K3 8 0.2473 0.0546 0.9664 1
Pb Pb4 8 0.1110 0.0622 0.1543 1
O O5 8 0.0426 0.6484 0.4344 1
O O6 8 0.0427 0.1064 0.8427 1
O O7 8 0.1124 0.5114 0.0995 1
] | 2.438 | 0.0 | 0.4998 | 0.0 |
MP | Sr5Ca5P6(ClO12)2 | data_[Sr5Ca5P6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
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 [Pm]
_cell_length_a [9.8696]
_cell_length_b [7.0329]
_cell_length_c [9.8822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sr5Ca5P6(ClO12)2]
_chemical_formula_sum '[Sr5 Ca5 P6 Cl2 O24]'
_cell_volume [594.4631]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0016 0.5000 0.2533 1
Sr Sr1 1 0.2535 0.0000 0.2513 1
Sr Sr2 1 0.7474 0.5000 0.7478 1
Sr Sr3 1 0.7477 0.0000 0.0014 1
Sr Sr4 1 0.9984 0.0000 0.7468 1
Ca Ca5 2 0.3329 0.2515 0.6669 1
Ca Ca6 2 0.6668 0.2486 0.3334 1
Ca Ca7 1 0.2668 0.5000 0.0101 1
P P8 1 0.0345 0.0000 0.4138 1
P P9 1 0.3781 0.0000 0.9669 1
P P10 1 0.4129 0.5000 0.3770 1
P P11 1 0.5862 0.0000 0.6208 1
P P12 1 0.6187 0.5000 0.0330 1
P P13 1 0.9655 0.5000 0.5866 1
Cl Cl14 2 0.0027 0.2533 0.9998 1
O O15 2 0.0837 0.1777 0.3559 1
O O16 2 0.2730 0.1807 0.9203 1
O O17 2 0.3547 0.3235 0.2684 1
O O18 2 0.6442 0.1776 0.7279 1
O O19 2 0.7259 0.3222 0.0845 1
O O20 2 0.9153 0.3218 0.6431 1
O O21 1 0.1342 0.0000 0.5960 1
O O22 1 0.1444 0.5000 0.6448 1
O O23 1 0.3546 0.5000 0.4976 1
O O24 1 0.4039 0.0000 0.5382 1
O O25 1 0.4596 0.0000 0.8656 1
O O26 1 0.5002 0.0000 0.1453 1
O O27 1 0.5005 0.5000 0.8540 1
O O28 1 0.5321 0.5000 0.1293 1
O O29 1 0.5951 0.5000 0.4604 1
O O30 1 0.6443 0.0000 0.5002 1
O O31 1 0.8556 0.0000 0.3555 1
O O32 1 0.8658 0.5000 0.4041 1
] | 5.174 | 0.006 | 0.6817 | 0.0101 |
MP | HIO4 | data_[H4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1049]
_cell_length_b [6.3157]
_cell_length_c [10.3226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HIO4]
_chemical_formula_sum '[H4 I4 O16]'
_cell_volume [305.5041]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.2411 0.2307 0.7187 1
I I1 4 0.2487 0.1424 0.9957 1
O O2 4 0.1641 0.5886 0.6095 1
O O3 4 0.2331 0.1584 0.6288 1
O O4 4 0.2536 0.1642 0.3708 1
O O5 4 0.3432 0.5983 0.3909 1
] | 1.528 | 0.065 | 0.3975 | 0.0667 |
MP | Li2CuAu | data_[Li4Cu2Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6021]
_cell_length_b [10.3633]
_cell_length_c [14.6472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2CuAu]
_chemical_formula_sum '[Li4 Cu2 Au2]'
_cell_volume [1457.5229]
_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 0.2484 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 2.103 | 1.111 | 0.4663 | 0.4823 |
MP | Rb2O | data_[Rb4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3709]
_cell_length_b [6.5190]
_cell_length_c [7.7283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2O]
_chemical_formula_sum '[Rb4 O2]'
_cell_volume [185.6649]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2152 0.1492 0.7271 1
O O1 2 0.5000 0.0000 0.5000 1
] | 0.307 | 0.018 | 0.1471 | 0.0243 |
MP | NaMgPO4 | data_[Na12Mg12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9322]
_cell_length_b [8.8995]
_cell_length_c [15.5065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaMgPO4]
_chemical_formula_sum '[Na12 Mg12 P12 O48]'
_cell_volume [956.6419]
_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
[
Na Na0 4 0.0210 0.8990 0.1801 1
Na Na1 4 0.0363 0.9012 0.5137 1
Na Na2 4 0.0535 0.3914 0.6556 1
Mg Mg3 4 0.1944 0.7340 0.9878 1
Mg Mg4 4 0.2027 0.2266 0.8486 1
Mg Mg5 4 0.2205 0.2443 0.1733 1
P P6 4 0.0072 0.5646 0.8144 1
P P7 4 0.0294 0.5695 0.4841 1
P P8 4 0.0378 0.0706 0.3513 1
O O9 4 0.0104 0.6269 0.9080 1
O O10 4 0.0176 0.6308 0.5787 1
O O11 4 0.0180 0.8888 0.6843 1
O O12 4 0.0244 0.8933 0.3531 1
O O13 4 0.0432 0.1312 0.2579 1
O O14 4 0.0437 0.3929 0.4835 1
O O15 4 0.1399 0.6355 0.1012 1
O O16 4 0.1509 0.1145 0.0686 1
O O17 4 0.1668 0.1354 0.7328 1
O O18 4 0.1939 0.6016 0.7641 1
O O19 4 0.2114 0.6353 0.4414 1
O O20 4 0.2222 0.1132 0.4017 1
] | 5.106 | 0.0 | 0.6784 | 0.0 |
MP | ScSb3Pb4O13 | data_[Sc3Sb9Pb12O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.5793]
_cell_length_b [7.5793]
_cell_length_c [18.5611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScSb3Pb4O13]
_chemical_formula_sum '[Sc3 Sb9 Pb12 O39]'
_cell_volume [923.4075]
_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
[
Sc Sc0 3 0.0000 0.0000 0.4995 1
Sb Sb1 9 0.0008 0.5004 0.9999 1
Pb Pb2 9 0.0019 0.5010 0.5004 1
Pb Pb3 3 0.0000 0.0000 0.9993 1
O O4 9 0.0637 0.5319 0.1039 1
O O5 9 0.0684 0.5342 0.3560 1
O O6 9 0.1966 0.3932 0.2290 1
O O7 9 0.2021 0.4042 0.9781 1
O O8 3 0.0000 0.0000 0.1240 1
] | 1.613 | 0.0 | 0.4088 | 0.0 |
MP | Li4V3CoO8 | data_[Li8V6Co2O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3305]
_cell_length_b [5.9495]
_cell_length_c [5.9676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4V3CoO8]
_chemical_formula_sum '[Li8 V6 Co2 O16]'
_cell_volume [300.1244]
_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 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.5000 1
V V3 4 0.2500 0.2500 0.0000 1
V V4 2 0.0000 0.5000 0.0000 1
Co Co5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0060 0.2671 0.7706 1
O O7 4 0.2400 0.5000 0.2335 1
O O8 4 0.2464 0.0000 0.2253 1
] | 0.856 | 0.126 | 0.2874 | 0.1107 |
MP | Ba13Si6(Sn4As11)2 | data_[Ba26Si12Sn16As44]
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
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [14.6866]
_cell_length_b [14.6866]
_cell_length_c [13.7631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ba13Si6(Sn4As11)2]
_chemical_formula_sum '[Ba26 Si12 Sn16 As44]'
_cell_volume [2968.6299]
_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 16 0.1253 0.3671 0.4153 1
Ba Ba1 8 0.1674 0.1674 0.6745 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Si Si3 8 0.0846 0.0846 0.3997 1
Si Si4 4 0.0000 0.5000 0.2500 1
Sn Sn5 16 0.0492 0.7726 0.8342 1
As As6 16 0.0921 0.3977 0.6559 1
As As7 8 0.0000 0.1861 0.5000 1
As As8 8 0.1690 0.1690 0.0243 1
As As9 8 0.1788 0.1788 0.3014 1
As As10 4 0.0000 0.0000 0.2826 1
] | 0.727 | 0.0 | 0.2603 | 0.0 |
MP | LiP7 | data_[Li16P112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [13.6298]
_cell_length_b [13.6298]
_cell_length_c [14.8323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [LiP7]
_chemical_formula_sum '[Li16 P112]'
_cell_volume [2755.4187]
_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
[
Li Li0 16 0.1312 0.1312 0.2500 1
P P1 32 0.0597 0.1867 0.9768 1
P P2 32 0.0764 0.1705 0.7030 1
P P3 32 0.1783 0.2045 0.5894 1
P P4 16 0.0401 0.2500 0.3750 1
] | 1.688 | 0.0 | 0.4184 | 0.0 |
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