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 | Sr2TlCl5 | data_[Sr8Tl4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0252]
_cell_length_b [8.0019]
_cell_length_c [12.9167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2TlCl5]
_chemical_formula_sum '[Sr8 Tl4 Cl20]'
_cell_volume [932.8223]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0021 0.0237 0.6774 1
Sr Sr1 4 0.2466 0.5672 0.5054 1
Tl Tl2 4 0.4956 0.5180 0.8259 1
Cl Cl3 4 0.0395 0.1592 0.8985 1
Cl Cl4 4 0.2121 0.5513 0.0029 1
Cl Cl5 4 0.2124 0.1631 0.1840 1
Cl Cl6 4 0.2225 0.6939 0.2859 1
Cl Cl7 4 0.4678 0.1594 0.9098 1
] | 4.29 | 0.003 | 0.635 | 0.0058 |
MP | La3Co2CuO9 | data_[La6Co4Cu2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.5874]
_cell_length_b [5.5874]
_cell_length_c [13.1794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [La3Co2CuO9]
_chemical_formula_sum '[La6 Co4 Cu2 O18]'
_cell_volume [356.3302]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.3333 0.6667 0.5844 1
La La1 2 0.0000 0.0000 0.2500 1
Co Co2 4 0.3333 0.6667 0.8350 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
O O4 12 0.1045 0.3361 0.9154 1
O O5 6 0.0000 0.4341 0.2500 1
] | 0.045 | 0.038 | 0.0347 | 0.0438 |
MP | Li3GaF6 | data_[Li36Ga12F72]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6112]
_cell_length_b [8.7167]
_cell_length_c [10.1859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3GaF6]
_chemical_formula_sum '[Li36 Ga12 F72]'
_cell_volume [1292.5574]
_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
[
Li Li0 8 0.0227 0.3484 0.5383 1
Li Li1 8 0.1399 0.1473 0.7702 1
Li Li2 8 0.1682 0.2910 0.0524 1
Li Li3 8 0.2029 0.1415 0.4312 1
Li Li4 4 0.0000 0.1882 0.2500 1
Ga Ga5 8 0.1622 0.4969 0.2963 1
Ga Ga6 4 0.0000 0.0000 0.0000 1
F F7 8 0.0709 0.0053 0.1647 1
F F8 8 0.0733 0.1634 0.4344 1
F F9 8 0.0760 0.1629 0.9381 1
F F10 8 0.0785 0.4927 0.9320 1
F F11 8 0.0947 0.3402 0.1981 1
F F12 8 0.1019 0.3425 0.6945 1
F F13 8 0.2299 0.3409 0.8898 1
F F14 8 0.2376 0.3467 0.3939 1
F F15 8 0.2478 0.0215 0.8352 1
] | 6.364 | 0.0 | 0.734 | 0.0 |
MP | NaCa3RuO6 | data_[Na6Ca18Ru6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.3169]
_cell_length_b [9.3169]
_cell_length_c [11.2772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NaCa3RuO6]
_chemical_formula_sum '[Na6 Ca18 Ru6 O36]'
_cell_volume [847.7748]
_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
Ca Ca1 18 0.0000 0.3549 0.7500 1
Ru Ru2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0326 0.1902 0.9000 1
] | 0.439 | 0.0 | 0.1881 | 0.0 |
MP | SiBi2O5 | data_[Si4Bi8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8761]
_cell_length_b [3.9003]
_cell_length_c [11.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiBi2O5]
_chemical_formula_sum '[Si4 Bi8 O20]'
_cell_volume [471.3000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2072 0.2500 0.8574 1
Bi Bi1 4 0.0717 0.2500 0.2162 1
Bi Bi2 4 0.1466 0.2500 0.5425 1
O O3 4 0.0010 0.2500 0.3986 1
O O4 4 0.0627 0.2500 0.8165 1
O O5 4 0.1906 0.7500 0.2440 1
O O6 4 0.2339 0.7500 0.8658 1
O O7 4 0.2430 0.2500 0.0049 1
] | 2.763 | 0.092 | 0.5288 | 0.0871 |
MP | Sr2H4Pd | data_[Sr8H16Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6496]
_cell_length_b [5.5206]
_cell_length_c [9.7460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2H4Pd]
_chemical_formula_sum '[Sr8 H16 Pd4]'
_cell_volume [411.5772]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0089 0.2500 0.8313 1
Sr Sr1 4 0.1500 0.7500 0.5915 1
H H2 8 0.1763 0.5155 0.3399 1
H H3 4 0.0078 0.7500 0.8995 1
H H4 4 0.1753 0.2500 0.5888 1
Pd Pd5 4 0.2394 0.7500 0.9159 1
] | 1.844 | 0.06 | 0.4374 | 0.0626 |
MP | Dy2Cu(BO2)8 | data_[Dy4Cu2B16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2688]
_cell_length_b [8.4904]
_cell_length_c [6.2635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy2Cu(BO2)8]
_chemical_formula_sum '[Dy4 Cu2 B16 O32]'
_cell_volume [546.0757]
_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
[
Dy Dy0 4 0.1821 0.0063 0.4954 1
Cu Cu1 2 0.5000 0.0000 0.5000 1
B B2 4 0.0001 0.6823 0.6127 1
B B3 4 0.1937 0.0036 0.9944 1
B B4 4 0.3733 0.6933 0.3795 1
B B5 4 0.3815 0.1908 0.1158 1
O O6 4 0.0070 0.6634 0.0605 1
O O7 4 0.1099 0.5871 0.6418 1
O O8 4 0.1213 0.1111 0.8482 1
O O9 4 0.2657 0.5953 0.3431 1
O O10 4 0.2753 0.0908 0.1482 1
O O11 4 0.3568 0.6549 0.9372 1
O O12 4 0.3625 0.1574 0.5590 1
O O13 4 0.4956 0.6258 0.3501 1
] | 1.049 | 0.018 | 0.3236 | 0.0243 |
MP | Rb3U3Ge2O13 | data_[Rb6U6Ge4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [9.9237]
_cell_length_b [9.9237]
_cell_length_c [8.5255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Rb3U3Ge2O13]
_chemical_formula_sum '[Rb6 U6 Ge4 O26]'
_cell_volume [727.1096]
_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 6 0.0286 0.6126 0.2500 1
U U1 6 0.0000 0.2379 0.0000 1
Ge Ge2 4 0.3333 0.6667 0.9571 1
O O3 12 0.1768 0.4888 0.0208 1
O O4 6 0.0000 0.8163 0.0000 1
O O5 6 0.0099 0.2505 0.7500 1
O O6 2 0.3333 0.6667 0.7500 1
] | 0.472 | 0.0 | 0.1974 | 0.0 |
MP | KP(HO2)2 | data_[K4P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.1213]
_cell_length_b [13.8922]
_cell_length_c [4.5976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [KP(HO2)2]
_chemical_formula_sum '[K4 P4 H8 O16]'
_cell_volume [390.9715]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1235 0.7500 1
P P1 4 0.0000 0.3702 0.7500 1
H H2 4 0.0000 0.3080 0.2500 1
H H3 4 0.1789 0.5000 0.0000 1
O O4 8 0.0713 0.3046 0.4935 1
O O5 8 0.2003 0.4343 0.8300 1
] | 5.466 | 0.022 | 0.6955 | 0.0285 |
MP | CsGaP3HO10 | data_[Cs4Ga4P12H4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.9160]
_cell_length_b [5.0351]
_cell_length_c [15.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CsGaP3HO10]
_chemical_formula_sum '[Cs4 Ga4 P12 H4 O40]'
_cell_volume [952.4392]
_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 0.1132 0.9724 0.0003 1
Ga Ga1 4 0.1810 0.9991 0.2658 1
P P2 4 0.0693 0.2414 0.7618 1
P P3 4 0.0962 0.4952 0.3757 1
P P4 4 0.2404 0.4992 0.6521 1
H H5 4 0.1395 0.5047 0.5132 1
O O6 4 0.0249 0.4462 0.8319 1
O O7 4 0.0265 0.9163 0.2259 1
O O8 4 0.0677 0.5476 0.4703 1
O O9 4 0.1148 0.4275 0.6889 1
O O10 4 0.1203 0.2006 0.3640 1
O O11 4 0.1636 0.0887 0.8035 1
O O12 4 0.1736 0.3171 0.1933 1
O O13 4 0.1845 0.6835 0.3413 1
O O14 4 0.2314 0.4499 0.5573 1
O O15 4 0.2421 0.7946 0.1699 1
] | 5.174 | 0.0 | 0.6817 | 0.0 |
MP | NaNbO3 | data_[Na24Nb24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.9473]
_cell_length_b [23.7723]
_cell_length_c [7.9358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na24 Nb24 O72]'
_cell_volume [1499.2833]
_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
[
Na Na0 4 0.0000 0.1669 0.7510 1
Na Na1 4 0.0000 0.1694 0.2513 1
Na Na2 4 0.0000 0.3323 0.7465 1
Na Na3 4 0.0000 0.3346 0.2535 1
Na Na4 2 0.0000 0.0000 0.2313 1
Na Na5 2 0.0000 0.0000 0.7496 1
Na Na6 2 0.0000 0.5000 0.2407 1
Na Na7 2 0.0000 0.5000 0.7301 1
Nb Nb8 8 0.2496 0.0830 0.5008 1
Nb Nb9 8 0.2498 0.4166 0.9988 1
Nb Nb10 4 0.2500 0.2500 0.0000 1
Nb Nb11 4 0.2500 0.2500 0.5000 1
O O12 8 0.2162 0.2601 0.2503 1
O O13 8 0.2213 0.1668 0.4696 1
O O14 8 0.2213 0.3331 0.9665 1
O O15 8 0.2303 0.0946 0.7510 1
O O16 8 0.2303 0.4279 0.7493 1
O O17 4 0.0000 0.0725 0.4843 1
O O18 4 0.0000 0.0925 0.0241 1
O O19 4 0.0000 0.2393 0.9699 1
O O20 4 0.0000 0.2577 0.5363 1
O O21 4 0.0000 0.4057 0.4862 1
O O22 4 0.0000 0.4257 0.0246 1
O O23 4 0.2179 0.0000 0.9705 1
O O24 4 0.2191 0.5000 0.4634 1
] | 1.732 | 0.028 | 0.4239 | 0.0345 |
MP | Si(HgO2)2 | data_[Si8Hg16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.6045]
_cell_length_b [11.2248]
_cell_length_c [11.3716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Si(HgO2)2]
_chemical_formula_sum '[Si8 Hg16 O32]'
_cell_volume [843.0293]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0000 0.0000 0.0000 1
Hg Hg1 16 0.0000 0.1849 0.5000 1
O O2 32 0.1100 0.1586 0.3304 1
] | 1.232 | 0.031 | 0.3542 | 0.0374 |
MP | BaCoP2O7 | data_[Ba2Co2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3813]
_cell_length_b [7.5122]
_cell_length_c [7.6853]
_cell_angle_alpha [102.9826]
_cell_angle_beta [91.7594]
_cell_angle_gamma [93.9149]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCoP2O7]
_chemical_formula_sum '[Ba2 Co2 P4 O14]'
_cell_volume [301.6935]
_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 0.2079 0.7775 0.9332 1
Co Co1 2 0.1997 0.6105 0.3943 1
P P2 2 0.2933 0.1922 0.4006 1
P P3 2 0.2947 0.2698 0.7853 1
O O4 2 0.0679 0.3877 0.7995 1
O O5 2 0.1074 0.3460 0.4089 1
O O6 2 0.2182 0.0276 0.2533 1
O O7 2 0.2679 0.1302 0.5893 1
O O8 2 0.2890 0.1532 0.9238 1
O O9 2 0.4357 0.7267 0.6030 1
O O10 2 0.4570 0.6128 0.2033 1
] | 2.418 | 0.0 | 0.4979 | 0.0 |
MP | BaYMnCoO5 | data_[Ba8Y8Mn8Co8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [7.8293]
_cell_length_b [8.0033]
_cell_length_c [15.4762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [BaYMnCoO5]
_chemical_formula_sum '[Ba8 Y8 Mn8 Co8 O40]'
_cell_volume [969.7364]
_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
[
Ba Ba0 8 0.2500 0.2500 0.4866 1
Y Y1 8 0.2500 0.2500 0.2430 1
Mn Mn2 4 0.0000 0.0000 0.1186 1
Mn Mn3 4 0.0000 0.0000 0.6289 1
Co Co4 4 0.0000 0.0000 0.3641 1
Co Co5 4 0.0000 0.0000 0.8604 1
O O6 8 0.0000 0.2350 0.6497 1
O O7 8 0.0000 0.2463 0.3346 1
O O8 8 0.2388 0.0000 0.8333 1
O O9 8 0.2469 0.0000 0.6525 1
O O10 4 0.0000 0.0000 0.4934 1
O O11 4 0.4977 0.4986 0.9868 1
] | 0.949 | 0.04 | 0.3055 | 0.0456 |
MP | Li2VO2F | data_[Li20V10O20F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [25.9777]
_cell_length_b [3.0046]
_cell_length_c [7.3092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2VO2F]
_chemical_formula_sum '[Li20 V10 O20 F10]'
_cell_volume [570.4881]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0351 0.5000 0.8798 1
Li Li1 2 0.0742 0.0000 0.1299 1
Li Li2 2 0.1304 0.0000 0.8726 1
Li Li3 2 0.1624 0.5000 0.1359 1
Li Li4 2 0.2332 0.5000 0.8441 1
Li Li5 2 0.2662 0.0000 0.1591 1
Li Li6 2 0.3325 0.0000 0.8418 1
Li Li7 2 0.3657 0.5000 0.1585 1
Li Li8 2 0.4319 0.5000 0.8411 1
Li Li9 2 0.4647 0.0000 0.1556 1
V V10 2 0.1039 0.5000 0.4813 1
V V11 2 0.2012 0.0000 0.4983 1
V V12 2 0.3000 0.5000 0.5012 1
V V13 2 0.3986 0.0000 0.4992 1
V V14 2 0.4972 0.5000 0.4984 1
O O15 2 0.0329 0.5000 0.3665 1
O O16 2 0.0995 0.5000 0.9968 1
O O17 2 0.1342 0.0000 0.3433 1
O O18 2 0.1662 0.5000 0.6426 1
O O19 2 0.2344 0.5000 0.3468 1
O O20 2 0.2671 0.0000 0.6556 1
O O21 2 0.3330 0.0000 0.3454 1
O O22 2 0.3666 0.5000 0.6551 1
O O23 2 0.4321 0.5000 0.3443 1
O O24 2 0.4657 0.0000 0.6539 1
F F25 2 0.0675 0.0000 0.6542 1
F F26 2 0.2038 0.0000 0.9981 1
F F27 2 0.3011 0.5000 0.0003 1
F F28 2 0.3989 0.0000 0.9994 1
F F29 2 0.4957 0.5000 0.0009 1
] | 1.033 | 0.091 | 0.3208 | 0.0864 |
MP | Ca2Mg5(SiO3)8 | data_[Ca4Mg10Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9968]
_cell_length_b [18.3822]
_cell_length_c [5.3352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Mg5(SiO3)8]
_chemical_formula_sum '[Ca4 Mg10 Si16 O48]'
_cell_volume [948.8877]
_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 4 0.0000 0.2785 0.5000 1
Mg Mg1 4 0.0000 0.0939 0.5000 1
Mg Mg2 4 0.0000 0.1779 0.0000 1
Mg Mg3 2 0.0000 0.0000 0.0000 1
Si Si4 8 0.2112 0.3293 0.1976 1
Si Si5 8 0.2211 0.4162 0.7068 1
O O6 8 0.1112 0.0874 0.2113 1
O O7 8 0.1194 0.1727 0.7236 1
O O8 8 0.1322 0.2536 0.2058 1
O O9 8 0.1547 0.3673 0.9056 1
O O10 8 0.1576 0.3801 0.4179 1
O O11 4 0.0854 0.0000 0.6808 1
O O12 4 0.1661 0.5000 0.7053 1
] | 0.017 | 0.045 | 0.0161 | 0.0501 |
MP | Sb4Se3SI4 | data_[Sb4Se3S1I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.1182]
_cell_length_b [4.1772]
_cell_length_c [10.7821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sb4Se3SI4]
_chemical_formula_sum '[Sb4 Se3 S1 I4]'
_cell_volume [410.6727]
_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
[
Sb Sb0 1 0.1086 0.0000 0.1282 1
Sb Sb1 1 0.3951 0.5000 0.6259 1
Sb Sb2 1 0.6099 0.0000 0.3777 1
Sb Sb3 1 0.8903 0.5000 0.8707 1
Se Se4 1 0.1620 0.5000 0.9564 1
Se Se5 1 0.3363 0.0000 0.4557 1
Se Se6 1 0.8383 0.0000 0.0431 1
S S7 1 0.6484 0.5000 0.5378 1
I I8 1 0.0120 0.0000 0.6783 1
I I9 1 0.4937 0.5000 0.1851 1
I I10 1 0.5203 0.0000 0.8195 1
I I11 1 0.9850 0.5000 0.3217 1
] | 1.397 | 0.004 | 0.3791 | 0.0073 |
MP | H7SIO10 | data_[H112S16I16O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [18.7849]
_cell_length_b [18.7849]
_cell_length_c [9.2166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H7SIO10]
_chemical_formula_sum '[H112 S16 I16 O160]'
_cell_volume [3252.2705]
_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
[
H H0 16 0.0250 0.4007 0.4748 1
H H1 16 0.0365 0.3394 0.1082 1
H H2 16 0.0564 0.2054 0.5292 1
H H3 16 0.0739 0.3900 0.7573 1
H H4 16 0.0744 0.1992 0.9709 1
H H5 16 0.1585 0.2832 0.8878 1
H H6 16 0.1588 0.2909 0.4067 1
S S7 16 0.1054 0.1751 0.2565 1
I I8 16 0.0986 0.1364 0.7397 1
O O9 16 0.0200 0.0919 0.8326 1
O O10 16 0.0324 0.1821 0.6147 1
O O11 16 0.0521 0.1746 0.1391 1
O O12 16 0.0571 0.3890 0.8603 1
O O13 16 0.0899 0.3399 0.1226 1
O O14 16 0.0912 0.2308 0.3659 1
O O15 16 0.0938 0.2153 0.8737 1
O O16 16 0.1039 0.3847 0.5702 1
O O17 16 0.1737 0.1896 0.6502 1
O O18 16 0.1778 0.1996 0.1867 1
] | 2.584 | 0.021 | 0.5132 | 0.0275 |
MP | K10NbInAs6 | data_[K20Nb2In2As12]
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
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.2783]
_cell_length_b [8.4071]
_cell_length_c [17.8129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [K10NbInAs6]
_chemical_formula_sum '[K20 Nb2 In2 As12]'
_cell_volume [1203.1229]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0941 0.2523 0.9101 1
K K1 2 0.1591 0.4235 0.5811 1
K K2 2 0.1593 0.0795 0.7402 1
K K3 2 0.2663 0.2283 0.4256 1
K K4 2 0.4572 0.2615 0.2571 1
K K5 2 0.5416 0.2289 0.7397 1
K K6 2 0.7335 0.2553 0.5743 1
K K7 2 0.8386 0.4197 0.2576 1
K K8 2 0.8400 0.0764 0.4185 1
K K9 2 0.9062 0.2380 0.0917 1
Nb Nb10 2 0.4944 0.3766 0.9228 1
In In11 2 0.5069 0.1155 0.0823 1
As As12 2 0.2260 0.0000 0.0771 1
As As13 2 0.2302 0.4639 0.7889 1
As As14 2 0.4859 0.4493 0.0602 1
As As15 2 0.5131 0.0731 0.9269 1
As As16 2 0.7455 0.4948 0.9215 1
As As17 2 0.8020 0.0305 0.2247 1
] | 0.915 | 0.0 | 0.299 | 0.0 |
MP | BaPr2Ti3O10 | data_[Ba4Pr8Ti12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9343]
_cell_length_b [28.6620]
_cell_length_c [7.7046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaPr2Ti3O10]
_chemical_formula_sum '[Ba4 Pr8 Ti12 O40]'
_cell_volume [868.8054]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2593 0.2500 1
Pr Pr1 4 0.0000 0.4204 0.7500 1
Pr Pr2 4 0.0000 0.4274 0.2500 1
Ti Ti3 8 0.0000 0.1458 0.5042 1
Ti Ti4 4 0.0000 0.0000 0.0000 1
O O5 8 0.0000 0.0663 0.0496 1
O O6 8 0.0000 0.2068 0.5426 1
O O7 8 0.0000 0.3690 0.0071 1
O O8 4 0.0000 0.0160 0.7500 1
O O9 4 0.0000 0.1232 0.7500 1
O O10 4 0.0000 0.1447 0.2500 1
O O11 4 0.0000 0.5000 0.0000 1
] | 1.947 | 0.003 | 0.4492 | 0.0058 |
MP | Na6ZnSe4 | data_[Na12Zn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.3836]
_cell_length_b [9.3836]
_cell_length_c [7.2388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6ZnSe4]
_chemical_formula_sum '[Na12 Zn2 Se8]'
_cell_volume [551.9894]
_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 6 0.0613 0.5307 0.8659 1
Na Na1 6 0.1482 0.2964 0.5388 1
Zn Zn2 2 0.3333 0.6667 0.2474 1
Se Se3 6 0.1865 0.3730 0.1410 1
Se Se4 2 0.3333 0.6667 0.5952 1
] | 1.667 | 0.0 | 0.4157 | 0.0 |
MP | Na3H2SNO8 | data_[Na6H4S2N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2515]
_cell_length_b [7.0321]
_cell_length_c [10.7682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3H2SNO8]
_chemical_formula_sum '[Na6 H4 S2 N2 O16]'
_cell_volume [387.9812]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3666 0.5070 0.7242 1
Na Na1 2 0.2283 0.7500 0.4046 1
H H2 2 0.3357 0.7500 0.9444 1
H H3 2 0.3666 0.2500 0.0603 1
S S4 2 0.1785 0.2500 0.4219 1
N N5 2 0.0718 0.7500 0.1195 1
O O6 4 0.2689 0.0768 0.3658 1
O O7 2 0.0014 0.7500 0.9995 1
O O8 2 0.0966 0.2500 0.8121 1
O O9 2 0.1144 0.7500 0.6035 1
O O10 2 0.2803 0.2500 0.5639 1
O O11 2 0.3131 0.7500 0.1720 1
O O12 2 0.4556 0.7500 0.8859 1
] | 3.249 | 0.002 | 0.5673 | 0.0042 |
MP | GdCuSe2ClO6 | data_[Gd4Cu4Se8Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1261]
_cell_length_b [9.4042]
_cell_length_c [12.1108]
_cell_angle_alpha [97.9036]
_cell_angle_beta [106.9599]
_cell_angle_gamma [109.6079]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdCuSe2ClO6]
_chemical_formula_sum '[Gd4 Cu4 Se8 Cl4 O24]'
_cell_volume [705.8902]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.3357 0.0867 0.0855 1
Gd Gd1 2 0.3369 0.6114 0.5702 1
Cu Cu2 2 0.4198 0.3786 0.8416 1
Cu Cu3 2 0.4247 0.8552 0.3484 1
Se Se4 2 0.0161 0.7409 0.0984 1
Se Se5 2 0.0350 0.2668 0.5946 1
Se Se6 2 0.2168 0.9278 0.7472 1
Se Se7 2 0.2194 0.4061 0.2508 1
Cl Cl8 2 0.3600 0.1262 0.4624 1
Cl Cl9 2 0.4077 0.6474 0.9705 1
O O10 2 0.0154 0.1445 0.0014 1
O O11 2 0.0199 0.3580 0.4784 1
O O12 2 0.1416 0.2262 0.8256 1
O O13 2 0.1832 0.7068 0.3806 1
O O14 2 0.2586 0.4289 0.6957 1
O O15 2 0.2637 0.8854 0.1952 1
O O16 2 0.2997 0.5354 0.1700 1
O O17 2 0.3161 0.0793 0.6878 1
O O18 2 0.3469 0.2800 0.2355 1
O O19 2 0.3592 0.8153 0.7244 1
O O20 2 0.3599 0.9916 0.9011 1
O O21 2 0.3887 0.4977 0.3983 1
] | 0.754 | 0.107 | 0.2662 | 0.0978 |
MP | Li2Mn(CO3)2 | data_[Li4Mn2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2341]
_cell_length_b [7.7705]
_cell_length_c [7.4753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn(CO3)2]
_chemical_formula_sum '[Li4 Mn2 C4 O12]'
_cell_volume [278.2861]
_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 0.0990 0.5974 0.7124 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
C C2 4 0.3301 0.2435 0.6609 1
O O3 4 0.1780 0.1180 0.0937 1
O O4 4 0.2360 0.1185 0.7305 1
O O5 4 0.4278 0.7382 0.8480 1
] | 3.957 | 0.053 | 0.6151 | 0.0569 |
MP | Cs2TiV3(PO6)3 | data_[Cs8Ti4V12P12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6cc]
_cell_length_a [13.9071]
_cell_length_b [13.9071]
_cell_length_c [9.6881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [184]
_chemical_formula_structural [Cs2TiV3(PO6)3]
_chemical_formula_sum '[Cs8 Ti4 V12 P12 O72]'
_cell_volume [1622.7182]
_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 6 0.0000 0.5000 0.0495 1
Cs Cs1 2 0.0000 0.0000 0.0906 1
Ti Ti2 4 0.3333 0.6667 0.5431 1
V V3 12 0.0260 0.2605 0.3404 1
P P4 12 0.1992 0.4740 0.7933 1
O O5 12 0.0246 0.2618 0.5078 1
O O6 12 0.0716 0.3929 0.7928 1
O O7 12 0.0906 0.2150 0.7950 1
O O8 12 0.1465 0.4134 0.2920 1
O O9 12 0.2254 0.5475 0.6630 1
O O10 12 0.2254 0.5471 0.9244 1
] | 2.1 | 0.0 | 0.466 | 0.0 |
MP | K5U4VS4O33 | data_[K10U8V2S8O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [15.1677]
_cell_length_b [15.1677]
_cell_length_c [7.1030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [K5U4VS4O33]
_chemical_formula_sum '[K10 U8 V2 S8 O66]'
_cell_volume [1634.1014]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1213 0.6971 0.6228 1
K K1 2 0.0000 0.0000 0.0000 1
U U2 8 0.0672 0.3094 0.1257 1
V V3 2 0.0000 0.5000 0.3120 1
S S4 8 0.1425 0.7998 0.1241 1
O O5 8 0.0028 0.8618 0.6148 1
O O6 8 0.0398 0.3379 0.8841 1
O O7 8 0.0444 0.8056 0.1510 1
O O8 8 0.0487 0.6083 0.2301 1
O O9 8 0.0970 0.2767 0.3640 1
O O10 8 0.1265 0.1674 0.0059 1
O O11 8 0.1613 0.7143 0.0226 1
O O12 8 0.1890 0.8038 0.3040 1
O O13 2 0.0000 0.5000 0.5420 1
] | 0.355 | 0.182 | 0.1628 | 0.1456 |
MP | LiC | data_[Li4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6284]
_cell_length_b [4.8499]
_cell_length_c [5.3909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiC]
_chemical_formula_sum '[Li4 C4]'
_cell_volume [94.8661]
_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 0.5000 0.2383 1
C C1 4 0.0000 0.1299 0.0000 1
] | 3.273 | 0.016 | 0.569 | 0.0221 |
MP | Li4Co3Ni3(WO8)2 | data_[Li8Co6Ni6W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2537]
_cell_length_b [5.9377]
_cell_length_c [9.7436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Co3Ni3(WO8)2]
_chemical_formula_sum '[Li8 Co6 Ni6 W4 O32]'
_cell_volume [593.2106]
_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 0.0046 0.0000 0.5096 1
Li Li1 2 0.0055 0.0000 0.0110 1
Li Li2 2 0.1636 0.5000 0.0956 1
Li Li3 2 0.3307 0.0000 0.5962 1
Co Co4 4 0.0891 0.2569 0.7810 1
Co Co5 2 0.1746 0.0000 0.2786 1
Ni Ni6 4 0.4145 0.2460 0.2853 1
Ni Ni7 2 0.3301 0.5000 0.7885 1
W W8 2 0.1704 0.5000 0.5095 1
W W9 2 0.3394 0.0000 0.0114 1
O O10 4 0.0849 0.2611 0.4129 1
O O11 4 0.2385 0.2777 0.6502 1
O O12 4 0.2560 0.2198 0.1490 1
O O13 4 0.4127 0.2454 0.9144 1
O O14 2 0.0081 0.0000 0.7027 1
O O15 2 0.0157 0.0000 0.2035 1
O O16 2 0.0186 0.5000 0.6485 1
O O17 2 0.1545 0.5000 0.8891 1
O O18 2 0.1745 0.0000 0.9120 1
O O19 2 0.3155 0.0000 0.3863 1
O O20 2 0.3304 0.5000 0.4145 1
O O21 2 0.4799 0.0000 0.1494 1
] | 0.009 | 0.061 | 0.0097 | 0.0635 |
MP | Tb6CdS10 | data_[Tb24Cd4S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2332]
_cell_length_b [7.2672]
_cell_length_c [29.9299]
_cell_angle_alpha [94.3968]
_cell_angle_beta [94.8414]
_cell_angle_gamma [108.7982]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb6CdS10]
_chemical_formula_sum '[Tb24 Cd4 S40]'
_cell_volume [1474.9998]
_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 1 0.0142 0.8797 0.3754 1
Tb Tb1 1 0.0294 0.3821 0.4349 1
Tb Tb2 1 0.0622 0.1984 0.2716 1
Tb Tb3 1 0.0801 0.8236 0.6492 1
Tb Tb4 1 0.1869 0.0767 0.7797 1
Tb Tb5 1 0.1891 0.8356 0.5276 1
Tb Tb6 1 0.2141 0.4534 0.9474 1
Tb Tb7 1 0.2232 0.5960 0.8259 1
Tb Tb8 1 0.2685 0.3989 0.6699 1
Tb Tb9 1 0.4042 0.0181 0.9219 1
Tb Tb10 1 0.4066 0.2653 0.1711 1
Tb Tb11 1 0.4209 0.6725 0.3500 1
Tb Tb12 1 0.4319 0.7941 0.2270 1
Tb Tb13 1 0.4627 0.6089 0.0710 1
Tb Tb14 1 0.6048 0.4546 0.5705 1
Tb Tb15 1 0.6051 0.2410 0.3278 1
Tb Tb16 1 0.6277 0.8740 0.7537 1
Tb Tb17 1 0.6326 0.0074 0.6253 1
Tb Tb18 1 0.6727 0.7997 0.4744 1
Tb Tb19 1 0.6803 0.4287 0.8520 1
Tb Tb20 1 0.8043 0.4309 0.7244 1
Tb Tb21 1 0.8053 0.6810 0.9703 1
Tb Tb22 1 0.8240 0.1951 0.0256 1
Tb Tb23 1 0.9922 0.6323 0.1268 1
Cd Cd24 1 0.2758 0.0305 0.0509 1
Cd Cd25 1 0.4754 0.2316 0.4528 1
Cd Cd26 1 0.8308 0.0814 0.1491 1
Cd Cd27 1 0.8748 0.6260 0.2491 1
S S28 1 0.0473 0.0404 0.4680 1
S S29 1 0.0602 0.6895 0.9006 1
S S30 1 0.0734 0.5708 0.0258 1
S S31 1 0.0746 0.0597 0.9776 1
S S32 1 0.1034 0.9735 0.1984 1
S S33 1 0.1038 0.4779 0.2013 1
S S34 1 0.1731 0.3111 0.0994 1
S S35 1 0.1911 0.6834 0.7272 1
S S36 1 0.2550 0.2650 0.3726 1
S S37 1 0.2658 0.2580 0.8698 1
S S38 1 0.2743 0.7534 0.4261 1
S S39 1 0.2790 0.9180 0.3020 1
S S40 1 0.3063 0.1504 0.6011 1
S S41 1 0.3143 0.6729 0.6019 1
S S42 1 0.3677 0.4995 0.4996 1
S S43 1 0.3682 0.8794 0.1251 1
S S44 1 0.4403 0.4488 0.2730 1
S S45 1 0.4551 0.4539 0.7725 1
S S46 1 0.4675 0.1017 0.7020 1
S S47 1 0.4685 0.9771 0.8270 1
S S48 1 0.4957 0.8641 0.9987 1
S S49 1 0.5136 0.3813 0.9986 1
S S50 1 0.5444 0.6947 0.8996 1
S S51 1 0.5714 0.0731 0.5263 1
S S52 1 0.6525 0.6639 0.6747 1
S S53 1 0.6528 0.6432 0.1755 1
S S54 1 0.6725 0.3042 0.1010 1
S S55 1 0.6801 0.1661 0.2254 1
S S56 1 0.6858 0.0677 0.4012 1
S S57 1 0.7094 0.5756 0.3962 1
S S58 1 0.7627 0.8991 0.3017 1
S S59 1 0.7847 0.2860 0.9293 1
S S60 1 0.8403 0.8576 0.0750 1
S S61 1 0.8470 0.8383 0.5741 1
S S62 1 0.8591 0.5169 0.5004 1
S S63 1 0.8889 0.3947 0.6320 1
S S64 1 0.8981 0.2625 0.7978 1
S S65 1 0.9004 0.7443 0.7984 1
S S66 1 0.9668 0.0992 0.6999 1
S S67 1 0.9848 0.4906 0.3227 1
] | 1.0 | 0.046 | 0.3149 | 0.0509 |
MP | S | data_[S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3311]
_cell_length_b [4.9380]
_cell_length_c [3.7229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S]
_chemical_formula_sum '[S4]'
_cell_volume [134.7676]
_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
[
S S0 4 0.2606 0.6531 0.7728 1
] | 0.01 | 0.348 | 0.0106 | 0.2316 |
MP | CsLi2(HO)3 | data_[Cs2Li4H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3520]
_cell_length_b [5.4218]
_cell_length_c [6.4065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsLi2(HO)3]
_chemical_formula_sum '[Cs2 Li4 H6 O6]'
_cell_volume [215.5894]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1549 0.2500 0.2728 1
Li Li1 4 0.3518 0.0027 0.8185 1
H H2 2 0.0043 0.2500 0.6688 1
H H3 2 0.2762 0.7500 0.1286 1
H H4 2 0.3852 0.7500 0.4720 1
O O5 2 0.1191 0.2500 0.7969 1
O O6 2 0.3160 0.7500 0.5936 1
O O7 2 0.4072 0.7500 0.0728 1
] | 4.141 | 0.0 | 0.6263 | 0.0 |
MP | Li6CrO6 | data_[Li24Cr4O24]
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 [Cc]
_cell_length_a [9.8268]
_cell_length_b [5.6154]
_cell_length_c [10.9035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li6CrO6]
_chemical_formula_sum '[Li24 Cr4 O24]'
_cell_volume [601.5708]
_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 0.0143 0.3765 0.7687 1
Li Li1 4 0.1479 0.1449 0.2421 1
Li Li2 4 0.1726 0.4981 0.0902 1
Li Li3 4 0.3082 0.3065 0.3523 1
Li Li4 4 0.3210 0.2945 0.7663 1
Li Li5 4 0.3357 0.0189 0.0900 1
Cr Cr6 4 0.4991 0.4994 0.9984 1
O O7 4 0.0018 0.2791 0.5521 1
O O8 4 0.1384 0.1415 0.0508 1
O O9 4 0.1805 0.4818 0.2623 1
O O10 4 0.3318 0.0282 0.2620 1
O O11 4 0.3573 0.3540 0.5424 1
O O12 4 0.4930 0.4973 0.3449 1
] | 0.528 | 0.082 | 0.2125 | 0.0798 |
MP | KSn2F5 | data_[K6Sn12F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4933]
_cell_length_b [9.5010]
_cell_length_c [12.8659]
_cell_angle_alpha [90.0609]
_cell_angle_beta [90.4025]
_cell_angle_gamma [90.2554]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KSn2F5]
_chemical_formula_sum '[K6 Sn12 F30]'
_cell_volume [915.9423]
_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
[
K K0 1 0.0024 0.9979 0.9990 1
K K1 1 0.0036 0.9797 0.3326 1
K K2 1 0.0070 0.0096 0.6672 1
K K3 1 0.4952 0.0272 0.1663 1
K K4 1 0.4983 0.9838 0.8330 1
K K5 1 0.4988 0.0023 0.5014 1
Sn Sn6 1 0.1441 0.6641 0.1622 1
Sn Sn7 1 0.1721 0.6651 0.5005 1
Sn Sn8 1 0.1761 0.6648 0.8263 1
Sn Sn9 1 0.3321 0.3354 0.6677 1
Sn Sn10 1 0.3435 0.3346 0.3370 1
Sn Sn11 1 0.3438 0.3347 0.9955 1
Sn Sn12 1 0.6582 0.6665 0.3464 1
Sn Sn13 1 0.6749 0.6675 0.9962 1
Sn Sn14 1 0.6816 0.6628 0.6663 1
Sn Sn15 1 0.8372 0.3329 0.1674 1
Sn Sn16 1 0.8420 0.3331 0.4851 1
Sn Sn17 1 0.8426 0.3363 0.8487 1
F F18 1 0.0993 0.2873 0.7750 1
F F19 1 0.1012 0.2867 0.5581 1
F F20 1 0.1460 0.8793 0.8305 1
F F21 1 0.1757 0.8801 0.5117 1
F F22 1 0.1865 0.8777 0.1546 1
F F23 1 0.2188 0.7093 0.3343 1
F F24 1 0.2840 0.2919 0.1663 1
F F25 1 0.3192 0.1193 0.3435 1
F F26 1 0.3267 0.1190 0.9867 1
F F27 1 0.3567 0.1202 0.6695 1
F F28 1 0.3918 0.7118 0.7187 1
F F29 1 0.3936 0.7129 0.9420 1
F F30 1 0.4949 0.3100 0.8346 1
F F31 1 0.4963 0.3023 0.4988 1
F F32 1 0.5140 0.6995 0.4938 1
F F33 1 0.6171 0.2869 0.0531 1
F F34 1 0.6172 0.2877 0.2810 1
F F35 1 0.6385 0.8793 0.3289 1
F F36 1 0.6733 0.8806 0.0172 1
F F37 1 0.6866 0.8779 0.6567 1
F F38 1 0.7319 0.7130 0.8371 1
F F39 1 0.8153 0.1226 0.8372 1
F F40 1 0.8238 0.1189 0.4920 1
F F41 1 0.8579 0.1185 0.1695 1
F F42 1 0.8829 0.7073 0.4466 1
F F43 1 0.8869 0.7114 0.2216 1
F F44 1 0.9814 0.2985 0.9924 1
F F45 1 0.9825 0.6952 0.0099 1
F F46 1 0.9826 0.3053 0.3417 1
F F47 1 0.9954 0.6909 0.6668 1
] | 3.08 | 0.0 | 0.5545 | 0.0 |
MP | Li3V3CoO8 | data_[Li6V6Co2O16]
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 [10.2188]
_cell_length_b [5.8172]
_cell_length_c [5.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3V3CoO8]
_chemical_formula_sum '[Li6 V6 Co2 O16]'
_cell_volume [290.5816]
_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 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
V V2 4 0.2500 0.2500 0.5000 1
V V3 2 0.0000 0.5000 0.5000 1
Co Co4 2 0.0000 0.0000 0.5000 1
O O5 8 0.0088 0.2454 0.2839 1
O O6 4 0.2300 0.0000 0.7132 1
O O7 4 0.2389 0.5000 0.7297 1
] | 0.899 | 0.128 | 0.2959 | 0.112 |
MP | LiNb(TeO4)3 | data_[Li1Nb1Te3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1563]
_cell_length_b [5.3772]
_cell_length_c [7.4586]
_cell_angle_alpha [93.0522]
_cell_angle_beta [89.9948]
_cell_angle_gamma [90.0777]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiNb(TeO4)3]
_chemical_formula_sum '[Li1 Nb1 Te3 O12]'
_cell_volume [206.5068]
_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 0.9977 0.4609 0.7730 1
Nb Nb1 1 0.0027 0.0078 0.0052 1
Te Te2 1 0.0003 0.0027 0.4958 1
Te Te3 1 0.4978 0.5069 0.4931 1
Te Te4 1 0.5039 0.5088 0.0006 1
O O5 1 0.1067 0.0151 0.7395 1
O O6 1 0.1861 0.6922 0.4320 1
O O7 1 0.1939 0.3269 0.0426 1
O O8 1 0.3107 0.1970 0.4294 1
O O9 1 0.3152 0.8120 0.0482 1
O O10 1 0.3715 0.5086 0.7433 1
O O11 1 0.6299 0.5075 0.2494 1
O O12 1 0.6918 0.8099 0.5645 1
O O13 1 0.6941 0.2114 0.9398 1
O O14 1 0.8061 0.6907 0.9343 1
O O15 1 0.8097 0.3184 0.5618 1
O O16 1 0.8820 0.0087 0.2547 1
] | 1.551 | 0.02 | 0.4006 | 0.0264 |
MP | CeSe2 | data_[Ce16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [17.6294]
_cell_length_b [17.6294]
_cell_length_c [7.5155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce16 Se32]'
_cell_volume [2335.8022]
_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
[
Ce Ce0 16 0.0985 0.2108 0.2237 1
Se Se1 8 0.0000 0.2921 0.0000 1
Se Se2 8 0.0931 0.0931 0.0000 1
Se Se3 8 0.1081 0.1081 0.5000 1
Se Se4 8 0.2500 0.2500 0.2500 1
] | 0.179 | 0.605 | 0.0997 | 0.3346 |
MP | BiI3 | data_[Bi4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1282]
_cell_length_b [13.2763]
_cell_length_c [8.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiI3]
_chemical_formula_sum '[Bi4 I12]'
_cell_volume [887.4182]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0261 0.1681 0.0852 1
I I1 4 0.1678 0.6546 0.1738 1
I I2 4 0.2199 0.5294 0.7156 1
I I3 4 0.2672 0.2104 0.9085 1
] | 2.297 | 0.02 | 0.4862 | 0.0264 |
MP | Nb9PO25 | data_[Nb18P2O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [15.8684]
_cell_length_b [15.8684]
_cell_length_c [3.8981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [Nb9PO25]
_chemical_formula_sum '[Nb18 P2 O50]'
_cell_volume [981.5662]
_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
[
Nb Nb0 8 0.1089 0.7187 0.7507 1
Nb Nb1 8 0.1138 0.1695 0.7441 1
Nb Nb2 2 0.0000 0.5000 0.7122 1
P P3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0103 0.2171 0.7491 1
O O5 8 0.0486 0.6181 0.7490 1
O O6 8 0.0492 0.9346 0.2178 1
O O7 8 0.1125 0.7521 0.2496 1
O O8 8 0.1452 0.1556 0.2545 1
O O9 8 0.1732 0.2813 0.7540 1
O O10 2 0.0000 0.5000 0.2432 1
] | 2.199 | 0.001 | 0.4763 | 0.0024 |
MP | TaAlFe2 | data_[Ta4Al4Fe8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9190]
_cell_length_b [5.9190]
_cell_length_c [5.9190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TaAlFe2]
_chemical_formula_sum '[Ta4 Al4 Fe8]'
_cell_volume [207.3673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.5000 1
Fe Fe2 8 0.2500 0.2500 0.2500 1
] | 0.324 | 0.0 | 0.1528 | 0.0 |
MP | Cs2InGaCl6 | data_[Cs8In4Ga4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9365]
_cell_length_b [10.9365]
_cell_length_c [10.9365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InGaCl6]
_chemical_formula_sum '[Cs8 In4 Ga4 Cl24]'
_cell_volume [1308.0952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2652 1
] | 1.99 | 0.042 | 0.454 | 0.0474 |
MP | As2Pb3O8 | data_[As4Pb6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5778]
_cell_length_b [6.3796]
_cell_length_c [9.5675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2Pb3O8]
_chemical_formula_sum '[As4 Pb6 O16]'
_cell_volume [421.9942]
_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
[
As As0 4 0.2019 0.0206 0.4002 1
Pb Pb1 4 0.3743 0.5947 0.2844 1
Pb Pb2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0370 0.5375 0.2239 1
O O4 4 0.2521 0.6981 0.0203 1
O O5 4 0.2796 0.2399 0.5127 1
O O6 4 0.3189 0.5300 0.7799 1
] | 3.314 | 0.0 | 0.572 | 0.0 |
MP | Cs2KCo(CN)6 | data_[Cs4K2Co2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7427]
_cell_length_b [8.1645]
_cell_length_c [13.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2KCo(CN)6]
_chemical_formula_sum '[Cs4 K2 Co2 C12 N12]'
_cell_volume [709.3628]
_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 4 0.2694 0.0652 0.7503 1
K K1 2 0.5000 0.0000 0.5000 1
Co Co2 2 0.0000 0.0000 0.0000 1
C C3 4 0.0927 0.0208 0.1600 1
C C4 4 0.1586 0.6928 0.5379 1
C C5 4 0.2299 0.1235 0.0302 1
N N6 4 0.1495 0.0365 0.2600 1
N N7 4 0.2590 0.6870 0.0625 1
N N8 4 0.3758 0.1996 0.0506 1
] | 4.365 | 0.022 | 0.6393 | 0.0285 |
MP | Na2Si3O7 | data_[Na8Si12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [9.0091]
_cell_length_b [4.9055]
_cell_length_c [11.7050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Si3O7]
_chemical_formula_sum '[Na8 Si12 O28]'
_cell_volume [505.5436]
_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 0.1463 0.2936 0.6819 1
Si Si1 8 0.0432 0.2161 0.3848 1
Si Si2 4 0.2500 0.2500 0.0000 1
O O3 8 0.1229 0.1327 0.0891 1
O O4 8 0.1351 0.4544 0.4634 1
O O5 8 0.1409 0.0623 0.8727 1
O O6 4 0.0000 0.3523 0.2500 1
] | 4.683 | 0.094 | 0.6568 | 0.0886 |
MP | BiRhO3 | data_[Bi4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9213]
_cell_length_b [7.8122]
_cell_length_c [5.4401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiRhO3]
_chemical_formula_sum '[Bi4 Rh4 O12]'
_cell_volume [251.6485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0667 0.2500 0.9826 1
Rh Rh1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1874 0.5467 0.1743 1
O O3 4 0.0461 0.7500 0.6206 1
] | 0.41 | 0.062 | 0.1796 | 0.0643 |
MP | Mo12PH24C6N3O40 | data_[Mo72P6H144C36N18O240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
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 [R-3m]
_cell_length_a [16.7756]
_cell_length_b [16.7756]
_cell_length_c [25.5421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mo12PH24C6N3O40]
_chemical_formula_sum '[Mo72 P6 H144 C36 N18 O240]'
_cell_volume [6225.0370]
_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
[
Mo Mo0 36 0.0054 0.2184 0.7371 1
Mo Mo1 18 0.0689 0.1378 0.3831 1
Mo Mo2 18 0.0744 0.1489 0.8470 1
P P3 6 0.0000 0.0000 0.2654 1
H H4 36 0.0198 0.4563 0.8037 1
H H5 36 0.0485 0.4749 0.2828 1
H H6 36 0.0543 0.2159 0.0547 1
H H7 18 0.0753 0.5376 0.6652 1
H H8 18 0.0874 0.5437 0.1977 1
C C9 18 0.0155 0.5077 0.2105 1
C C10 18 0.0814 0.5407 0.7079 1
N N11 18 0.0133 0.5066 0.2691 1
O O12 36 0.0094 0.3213 0.2698 1
O O13 36 0.0128 0.1834 0.3341 1
O O14 36 0.0316 0.2228 0.8112 1
O O15 18 0.0503 0.1005 0.7547 1
O O16 18 0.0520 0.1040 0.1458 1
O O17 18 0.0533 0.1067 0.5897 1
O O18 18 0.0593 0.5297 0.3920 1
O O19 18 0.0979 0.1957 0.9087 1
O O20 18 0.0985 0.5493 0.9171 1
O O21 18 0.1102 0.2204 0.4308 1
O O22 6 0.0000 0.0000 0.3260 1
] | 2.341 | 0.197 | 0.4905 | 0.1543 |
MP | Sb4Te7Pb | data_[Sb4Te7Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3804]
_cell_length_b [4.3804]
_cell_length_c [24.1576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sb4Te7Pb]
_chemical_formula_sum '[Sb4 Te7 Pb1]'
_cell_volume [401.4365]
_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
[
Sb Sb0 2 0.3333 0.6667 0.0806 1
Sb Sb1 2 0.3333 0.6667 0.3340 1
Te Te2 2 0.0000 0.0000 0.2652 1
Te Te3 2 0.3333 0.6667 0.5844 1
Te Te4 2 0.3333 0.6667 0.8497 1
Te Te5 1 0.0000 0.0000 0.0000 1
Pb Pb6 1 0.0000 0.0000 0.5000 1
] | 0.508 | 0.008 | 0.2072 | 0.0128 |
MP | Li15Mn8P8(O4F)8 | data_[Li15Mn8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1556]
_cell_length_b [12.9952]
_cell_length_c [13.3019]
_cell_angle_alpha [118.8693]
_cell_angle_beta [90.2789]
_cell_angle_gamma [90.4515]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li15Mn8P8(O4F)8]
_chemical_formula_sum '[Li15 Mn8 P8 O32 F8]'
_cell_volume [780.3878]
_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 0.2034 0.1783 0.8544 1
Li Li1 1 0.2239 0.6831 0.3709 1
Li Li2 1 0.2294 0.6729 0.0924 1
Li Li3 1 0.2390 0.9114 0.5871 1
Li Li4 1 0.2721 0.1699 0.0783 1
Li Li5 1 0.2782 0.4151 0.5940 1
Li Li6 1 0.2794 0.1781 0.3596 1
Li Li7 1 0.2988 0.6753 0.8398 1
Li Li8 1 0.7050 0.3240 0.1484 1
Li Li9 1 0.7271 0.8361 0.6692 1
Li Li10 1 0.7305 0.5901 0.4144 1
Li Li11 1 0.7682 0.3295 0.9162 1
Li Li12 1 0.7808 0.0896 0.4133 1
Li Li13 1 0.7813 0.8271 0.1547 1
Li Li14 1 0.7883 0.3181 0.6311 1
Mn Mn15 1 0.2282 0.4058 0.0744 1
Mn Mn16 1 0.2451 0.1703 0.5777 1
Mn Mn17 1 0.2696 0.8900 0.0632 1
Mn Mn18 1 0.2723 0.6697 0.5811 1
Mn Mn19 1 0.7275 0.0924 0.9235 1
Mn Mn20 1 0.7378 0.3309 0.4206 1
Mn Mn21 1 0.7683 0.8316 0.4251 1
Mn Mn22 1 0.7747 0.6071 0.9304 1
P P23 1 0.2105 0.9199 0.8306 1
P P24 1 0.2283 0.4161 0.3318 1
P P25 1 0.2794 0.9194 0.3311 1
P P26 1 0.2865 0.4236 0.8377 1
P P27 1 0.7198 0.5814 0.1660 1
P P28 1 0.7333 0.0825 0.6652 1
P P29 1 0.7707 0.0770 0.1643 1
P P30 1 0.7762 0.5821 0.6703 1
O O31 1 0.0637 0.0550 0.1330 1
O O32 1 0.0816 0.5838 0.6659 1
O O33 1 0.1590 0.5456 0.8837 1
O O34 1 0.1617 0.3549 0.8944 1
O O35 1 0.1627 0.8509 0.3892 1
O O36 1 0.1777 0.0471 0.3918 1
O O37 1 0.1877 0.8585 0.2032 1
O O38 1 0.2448 0.3530 0.7061 1
O O39 1 0.2961 0.8538 0.8963 1
O O40 1 0.3118 0.3577 0.2042 1
O O41 1 0.3138 0.8520 0.7058 1
O O42 1 0.3313 0.0458 0.8885 1
O O43 1 0.3374 0.3425 0.3852 1
O O44 1 0.3415 0.5433 0.3970 1
O O45 1 0.4194 0.5735 0.1458 1
O O46 1 0.4301 0.0753 0.6499 1
O O47 1 0.5832 0.9187 0.3402 1
O O48 1 0.5848 0.4403 0.8667 1
O O49 1 0.6219 0.9584 0.1255 1
O O50 1 0.6501 0.1447 0.1062 1
O O51 1 0.6698 0.6542 0.6144 1
O O52 1 0.6735 0.4531 0.6013 1
O O53 1 0.6754 0.6336 0.7939 1
O O54 1 0.7431 0.1493 0.2966 1
O O55 1 0.7814 0.6489 0.2963 1
O O56 1 0.8098 0.1483 0.7940 1
O O57 1 0.8326 0.4560 0.1147 1
O O58 1 0.8435 0.9554 0.6076 1
O O59 1 0.8466 0.1495 0.6050 1
O O60 1 0.8469 0.6473 0.1068 1
O O61 1 0.9112 0.9296 0.8266 1
O O62 1 0.9248 0.4207 0.3422 1
F F63 1 0.0201 0.2284 0.0088 1
F F64 1 0.0309 0.2792 0.5041 1
F F65 1 0.4701 0.7264 0.0164 1
F F66 1 0.4770 0.7736 0.4966 1
F F67 1 0.5221 0.2702 0.9911 1
F F68 1 0.5313 0.2243 0.4977 1
F F69 1 0.9761 0.7745 0.0021 1
F F70 1 0.9851 0.7223 0.4997 1
] | 0.22 | 0.032 | 0.116 | 0.0383 |
MP | BaGd2PdO5 | data_[Ba2Gd4Pd2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.6701]
_cell_length_b [6.6701]
_cell_length_c [5.9487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [BaGd2PdO5]
_chemical_formula_sum '[Ba2 Gd4 Pd2 O10]'
_cell_volume [264.6566]
_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 0.0000 0.0000 0.0000 1
Gd Gd1 4 0.1746 0.3254 0.5000 1
Pd Pd2 2 0.0000 0.5000 0.0000 1
O O3 8 0.1413 0.6413 0.2559 1
O O4 2 0.0000 0.0000 0.5000 1
] | 0.028 | 0.0 | 0.0239 | 0.0 |
MP | Cs2Sn(GeO3)3 | data_[Cs4Sn2Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.4059]
_cell_length_b [7.4059]
_cell_length_c [10.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Cs2Sn(GeO3)3]
_chemical_formula_sum '[Cs4 Sn2 Ge6 O18]'
_cell_volume [504.8256]
_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 4 0.3333 0.6667 0.0601 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Ge Ge2 6 0.1408 0.3743 0.7500 1
O O3 12 0.0289 0.2472 0.6088 1
O O4 6 0.0747 0.5806 0.7500 1
] | 2.615 | 0.0 | 0.516 | 0.0 |
MP | K2AlTlCl6 | data_[K8Al4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7531]
_cell_length_b [10.7531]
_cell_length_c [10.7531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AlTlCl6]
_chemical_formula_sum '[K8 Al4 Tl4 Cl24]'
_cell_volume [1243.3594]
_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
Al Al1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2180 1
] | 3.83 | 0.094 | 0.6071 | 0.0886 |
MP | Cs2ZnI4 | data_[Cs24Zn12I48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [33.2987]
_cell_length_b [14.9735]
_cell_length_c [8.5686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Cs2ZnI4]
_chemical_formula_sum '[Cs24 Zn12 I48]'
_cell_volume [4272.2812]
_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
[
Cs Cs0 4 0.0082 0.6649 0.2497 1
Cs Cs1 4 0.0432 0.9003 0.7537 1
Cs Cs2 4 0.1231 0.3971 0.2487 1
Cs Cs3 4 0.1584 0.1666 0.7450 1
Cs Cs4 4 0.1749 0.8355 0.2492 1
Cs Cs5 4 0.2102 0.6043 0.7428 1
Zn Zn6 4 0.0789 0.5784 0.7428 1
Zn Zn7 4 0.0879 0.0778 0.2504 1
Zn Zn8 4 0.2455 0.9237 0.7460 1
I I9 4 0.0005 0.5988 0.7375 1
I I10 4 0.0573 0.1574 0.4986 1
I I11 4 0.0575 0.1477 0.9937 1
I I12 4 0.0637 0.9091 0.2583 1
I I13 4 0.1029 0.4096 0.7585 1
I I14 4 0.1076 0.6615 0.9900 1
I I15 4 0.1108 0.6441 0.4847 1
I I16 4 0.1662 0.0994 0.2546 1
I I17 4 0.1671 0.9024 0.7494 1
I I18 4 0.2236 0.3575 0.5052 1
I I19 4 0.2246 0.3401 0.0007 1
I I20 4 0.2305 0.5922 0.2266 1
] | 3.224 | 0.0 | 0.5654 | 0.0 |
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 [P2_1]
_cell_length_a [4.7654]
_cell_length_b [4.7601]
_cell_length_c [9.2593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ta2CrNO5]
_chemical_formula_sum '[Ta4 Cr2 N2 O10]'
_cell_volume [210.0332]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.2323 0.4993 0.9331 1
Ta Ta1 2 0.2530 0.4947 0.5891 1
Cr Cr2 2 0.2482 0.5003 0.2528 1
N N3 2 0.0536 0.7005 0.0866 1
O O4 2 0.0507 0.6977 0.4216 1
O O5 2 0.0607 0.6953 0.7464 1
O O6 2 0.4475 0.3014 0.4231 1
O O7 2 0.4479 0.3058 0.0855 1
O O8 2 0.4508 0.3049 0.7428 1
] | 1.394 | 0.134 | 0.3787 | 0.1159 |
MP | KY(PO3)4 | data_[K4Y4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9320]
_cell_length_b [12.5364]
_cell_length_c [10.5600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KY(PO3)4]
_chemical_formula_sum '[K4 Y4 P16 O48]'
_cell_volume [980.5233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1847 0.7500 1
Y Y1 4 0.0000 0.1201 0.2500 1
P P2 8 0.0436 0.3298 0.4966 1
P P3 8 0.2208 0.4761 0.9429 1
O O4 8 0.0534 0.2444 0.1025 1
O O5 8 0.0711 0.4296 0.4108 1
O O6 8 0.0994 0.3714 0.9360 1
O O7 8 0.1465 0.0107 0.9147 1
O O8 8 0.2109 0.3016 0.6144 1
O O9 8 0.2163 0.0308 0.1739 1
] | 5.361 | 0.012 | 0.6906 | 0.0176 |
MP | Ag2Te4MoO12 | data_[Ag8Te16Mo4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
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 [17.8532]
_cell_length_b [5.9221]
_cell_length_c [11.5871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ag2Te4MoO12]
_chemical_formula_sum '[Ag8 Te16 Mo4 O48]'
_cell_volume [1185.5371]
_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 8 0.2144 0.2803 0.7703 1
Te Te1 8 0.0923 0.2792 0.0956 1
Te Te2 8 0.1558 0.1703 0.4305 1
Mo Mo3 4 0.0000 0.1580 0.7500 1
O O4 8 0.0098 0.1279 0.1343 1
O O5 8 0.0215 0.3451 0.6432 1
O O6 8 0.1098 0.0989 0.8340 1
O O7 8 0.1556 0.3427 0.2525 1
O O8 8 0.1564 0.0133 0.0830 1
O O9 8 0.2447 0.4316 0.5748 1
] | 2.128 | 0.006 | 0.4689 | 0.0101 |
MP | SiP4PdPbO14 | data_[Si2P8Pd2Pb2O28]
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
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6575]
_cell_length_b [17.4082]
_cell_length_c [6.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SiP4PdPbO14]
_chemical_formula_sum '[Si2 P8 Pd2 Pb2 O28]'
_cell_volume [518.1634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1
P P1 4 0.1165 0.1228 0.3530 1
P P2 4 0.4317 0.0863 0.7776 1
Pd Pd3 2 0.3811 0.7500 0.6426 1
Pb Pb4 2 0.1029 0.2500 0.8604 1
O O5 4 0.0672 0.5677 0.8042 1
O O6 4 0.0726 0.6697 0.5243 1
O O7 4 0.1594 0.0746 0.8746 1
O O8 4 0.3092 0.1714 0.2368 1
O O9 4 0.3223 0.0714 0.5280 1
O O10 4 0.3442 0.5225 0.1594 1
O O11 4 0.4658 0.6689 0.1878 1
] | 1.853 | 0.007 | 0.4384 | 0.0115 |
MP | Cs2Hf(WO4)3 | data_[Cs4Hf2W6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hf 1.3000 1.5500 0.8500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.8805]
_cell_length_b [7.4351]
_cell_length_c [7.5208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cs2Hf(WO4)3]
_chemical_formula_sum '[Cs4 Hf2 W6 O24]'
_cell_volume [591.6806]
_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 4 0.1373 0.0279 0.8892 1
Hf Hf1 2 0.0000 0.5025 0.0000 1
W W2 4 0.2499 0.2530 0.5003 1
W W3 2 0.0000 0.5020 0.5000 1
O O4 4 0.0627 0.4985 0.7999 1
O O5 4 0.1231 0.3157 0.5546 1
O O6 4 0.1238 0.6850 0.5561 1
O O7 4 0.1313 0.3070 0.2002 1
O O8 4 0.1327 0.6940 0.2003 1
O O9 4 0.1916 0.0007 0.4447 1
] | 2.976 | 0.002 | 0.5463 | 0.0042 |
MP | LaS | data_[La2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [12.8476]
_cell_length_b [90.9535]
_cell_length_c [12.7803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LaS]
_chemical_formula_sum '[La2 S2]'
_cell_volume [14934.1580]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.3263 0.9998 1
S S1 2 0.0000 0.3005 0.9944 1
] | 0.63 | 2.669 | 0.238 | 0.7511 |
MP | CaB2H13N3 | data_[Ca4B8H52N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3601]
_cell_length_b [7.4316]
_cell_length_c [10.2718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaB2H13N3]
_chemical_formula_sum '[Ca4 B8 H52 N12]'
_cell_volume [697.1436]
_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 0.2066 0.7346 0.3883 1
B B1 4 0.1019 0.0692 0.7349 1
B B2 4 0.3416 0.5874 0.7277 1
H H3 4 0.0205 0.1923 0.5194 1
H H4 4 0.0334 0.5730 0.1853 1
H H5 4 0.0924 0.1633 0.1544 1
H H6 4 0.0972 0.1029 0.8510 1
H H7 4 0.2187 0.6620 0.6795 1
H H8 4 0.2333 0.0362 0.7717 1
H H9 4 0.2395 0.0474 0.5898 1
H H10 4 0.2435 0.1395 0.4462 1
H H11 4 0.3253 0.0720 0.2468 1
H H12 4 0.3895 0.0398 0.5736 1
H H13 4 0.4221 0.6587 0.8492 1
H H14 4 0.4358 0.0129 0.0959 1
H H15 4 0.4918 0.6906 0.6530 1
N N16 4 0.0316 0.2214 0.6214 1
N N17 4 0.2776 0.0300 0.5149 1
N N18 4 0.4023 0.6090 0.6149 1
] | 4.6 | 0.055 | 0.6523 | 0.0585 |
MP | TlP2H5O8 | data_[Tl4P8H20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4455]
_cell_length_b [7.8650]
_cell_length_c [9.6958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlP2H5O8]
_chemical_formula_sum '[Tl4 P8 H20 O32]'
_cell_volume [783.1913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.0000 1
P P1 8 0.1826 0.4437 0.6943 1
H H2 8 0.1639 0.4579 0.9789 1
H H3 8 0.1831 0.2703 0.3249 1
H H4 4 0.0000 0.3040 0.7500 1
O O5 8 0.0803 0.3006 0.6754 1
O O6 8 0.1548 0.4164 0.0760 1
O O7 8 0.1820 0.1383 0.3215 1
O O8 8 0.1906 0.4621 0.3335 1
] | 5.106 | 0.0 | 0.6784 | 0.0 |
MP | Li3MnCr2O6 | data_[Li6Mn2Cr4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3001]
_cell_length_b [2.9408]
_cell_length_c [5.9019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3MnCr2O6]
_chemical_formula_sum '[Li6 Mn2 Cr4 O12]'
_cell_volume [224.8569]
_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 0.1738 0.0000 0.8428 1
Li Li1 2 0.0000 0.5000 0.5000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
Cr Cr3 4 0.1707 0.0000 0.3330 1
O O4 4 0.0110 0.0000 0.2343 1
O O5 4 0.1684 0.5000 0.0993 1
O O6 4 0.1717 0.5000 0.5711 1
] | 0.608 | 0.042 | 0.2327 | 0.0474 |
MP | Sr2CuF6 | data_[Sr8Cu4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-4b2]
_cell_length_a [5.8129]
_cell_length_b [5.8129]
_cell_length_c [16.5848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [117]
_chemical_formula_structural [Sr2CuF6]
_chemical_formula_sum '[Sr8 Cu4 F24]'
_cell_volume [560.3896]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3386 1
Sr Sr1 4 0.0000 0.5000 0.1624 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Cu Cu3 2 0.0000 0.5000 0.5000 1
F F4 8 0.1651 0.6669 0.4189 1
F F5 8 0.1720 0.1724 0.9194 1
F F6 8 0.2422 0.2509 0.2505 1
] | 0.023 | 0.04 | 0.0205 | 0.0456 |
MP | Mn3(Ni17O20)2 | data_[Mn6Ni68O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.9625]
_cell_length_b [5.9625]
_cell_length_c [42.1202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Mn3(Ni17O20)2]
_chemical_formula_sum '[Mn6 Ni68 O80]'
_cell_volume [1497.4314]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.3997 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Ni Ni2 16 0.2434 0.2434 0.1495 1
Ni Ni3 16 0.2498 0.2498 0.0500 1
Ni Ni4 8 0.0000 0.5000 0.0998 1
Ni Ni5 8 0.0000 0.5000 0.1998 1
Ni Ni6 8 0.2500 0.2500 0.2500 1
Ni Ni7 4 0.0000 0.0000 0.2007 1
Ni Ni8 4 0.0000 0.0000 0.2999 1
Ni Ni9 4 0.0000 0.5000 0.0000 1
O O10 16 0.2293 0.2293 0.4003 1
O O11 16 0.2474 0.2474 0.3001 1
O O12 8 0.0000 0.5000 0.0498 1
O O13 8 0.0000 0.5000 0.1496 1
O O14 8 0.2295 0.2295 0.0000 1
O O15 4 0.0000 0.0000 0.0458 1
O O16 4 0.0000 0.0000 0.1532 1
O O17 4 0.0000 0.0000 0.2501 1
O O18 4 0.0000 0.0000 0.3526 1
O O19 4 0.0000 0.0000 0.4452 1
O O20 4 0.0000 0.5000 0.2500 1
] | 1.136 | 0.037 | 0.3386 | 0.0429 |
MP | Cs3Sb2Cl9 | data_[Cs3Sb2Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [7.8093]
_cell_length_b [7.8093]
_cell_length_c [9.5738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Cs3Sb2Cl9]
_chemical_formula_sum '[Cs3 Sb2 Cl9]'
_cell_volume [505.6344]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.3257 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.3333 0.6667 0.8201 1
Cl Cl3 6 0.1526 0.7967 0.6747 1
Cl Cl4 3 0.0000 0.4699 0.0000 1
] | 2.47 | 0.0 | 0.5028 | 0.0 |
MP | LiFeO3 | data_[Li4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9148]
_cell_length_b [2.8796]
_cell_length_c [5.9917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiFeO3]
_chemical_formula_sum '[Li4 Fe4 O12]'
_cell_volume [216.6044]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.0000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Fe Fe2 4 0.1649 0.0000 0.3218 1
O O3 4 0.0253 0.0000 0.2638 1
O O4 4 0.1712 0.5000 0.1270 1
O O5 4 0.1753 0.5000 0.5467 1
] | 0.199 | 0.172 | 0.1078 | 0.1397 |
MP | Li3CrCo3O8 | data_[Li6Cr2Co6O16]
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
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 [10.1386]
_cell_length_b [5.8316]
_cell_length_c [5.8975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3CrCo3O8]
_chemical_formula_sum '[Li6 Cr2 Co6 O16]'
_cell_volume [287.1451]
_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 0.0000 1
Li Li1 2 0.0000 0.5000 0.0000 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
Co Co3 4 0.2500 0.2500 0.5000 1
Co Co4 2 0.0000 0.5000 0.5000 1
O O5 8 0.0070 0.2635 0.2852 1
O O6 4 0.2252 0.5000 0.7146 1
O O7 4 0.2436 0.0000 0.7233 1
] | 0.78 | 0.05 | 0.2718 | 0.0544 |
MP | Sr2MnNbO6 | data_[Sr4Mn2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.7421]
_cell_length_b [5.7421]
_cell_length_c [7.8853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2MnNbO6]
_chemical_formula_sum '[Sr4 Mn2 Nb2 O12]'
_cell_volume [259.9942]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2040 0.7166 0.0000 1
O O4 4 0.0000 0.0000 0.2568 1
] | 1.51 | 0.006 | 0.395 | 0.0101 |
MP | Li2MnV3O8 | data_[Li8Mn4V12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.1913]
_cell_length_b [8.5242]
_cell_length_c [8.7064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2MnV3O8]
_chemical_formula_sum '[Li8 Mn4 V12 O32]'
_cell_volume [607.9221]
_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 0.0046 0.9979 0.4996 1
Li Li1 4 0.2456 0.7529 0.2524 1
Mn Mn2 4 0.1268 0.1255 0.1231 1
V V3 4 0.1232 0.8727 0.8772 1
V V4 4 0.1242 0.6239 0.6312 1
V V5 4 0.1275 0.3765 0.3796 1
O O6 4 0.1082 0.1083 0.8778 1
O O7 4 0.1108 0.3869 0.6214 1
O O8 4 0.1115 0.6130 0.3960 1
O O9 4 0.1148 0.8830 0.1043 1
O O10 4 0.1272 0.6383 0.8607 1
O O11 4 0.1355 0.8580 0.6403 1
O O12 4 0.1452 0.3695 0.1374 1
O O13 4 0.1479 0.1383 0.3690 1
] | 1.001 | 0.033 | 0.3151 | 0.0392 |
MP | K2ZnSi3O8 | data_[K2Zn1Si3O8]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3687]
_cell_length_b [6.8318]
_cell_length_c [6.9056]
_cell_angle_alpha [76.3798]
_cell_angle_beta [68.5225]
_cell_angle_gamma [67.3578]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2ZnSi3O8]
_chemical_formula_sum '[K2 Zn1 Si3 O8]'
_cell_volume [216.2095]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.1212 0.6697 0.1382 1
K K1 1 0.9477 0.2917 0.8179 1
Zn Zn2 1 0.6656 0.8808 0.7777 1
Si Si3 1 0.3210 0.0945 0.2581 1
Si Si4 1 0.3381 0.7046 0.6097 1
Si Si5 1 0.6585 0.2950 0.3970 1
O O6 1 0.0415 0.6699 0.7513 1
O O7 1 0.2828 0.9529 0.4878 1
O O8 1 0.4594 0.9569 0.0658 1
O O9 1 0.5063 0.5537 0.4109 1
O O10 1 0.5112 0.2448 0.2460 1
O O11 1 0.5294 0.6611 0.7584 1
O O12 1 0.6200 0.1628 0.6231 1
O O13 1 0.9972 0.2636 0.2561 1
] | 3.244 | 0.024 | 0.5669 | 0.0305 |
MP | ZnInIr2 | data_[Zn2In2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1243]
_cell_length_b [11.0862]
_cell_length_c [15.6736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZnInIr2]
_chemical_formula_sum '[Zn2 In2 Ir4]'
_cell_volume [1759.2041]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Ir Ir2 4 0.2469 0.0000 0.0000 1
] | 0.001 | 2.703 | 0.0017 | 0.7553 |
MP | YAgS2 | data_[Y8Ag8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.6679]
_cell_length_b [7.6606]
_cell_length_c [12.8539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [YAgS2]
_chemical_formula_sum '[Y8 Ag8 S16]'
_cell_volume [755.0409]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0042 0.7830 0.7529 1
Y Y1 2 0.2460 0.0271 0.4954 1
Y Y2 2 0.2526 0.5289 0.9967 1
Y Y3 2 0.4973 0.7745 0.2534 1
Ag Ag4 2 0.0035 0.7802 0.2949 1
Ag Ag5 2 0.2449 0.0292 0.9647 1
Ag Ag6 2 0.2545 0.5299 0.4621 1
Ag Ag7 2 0.4956 0.7807 0.8060 1
S S8 2 0.0211 0.7997 0.9693 1
S S9 2 0.0259 0.3042 0.4619 1
S S10 2 0.2263 0.0547 0.7102 1
S S11 2 0.2275 0.0085 0.2795 1
S S12 2 0.2727 0.5042 0.2113 1
S S13 2 0.2744 0.5507 0.7813 1
S S14 2 0.4752 0.2533 0.9620 1
S S15 2 0.4805 0.7581 0.4690 1
] | 1.703 | 0.004 | 0.4203 | 0.0073 |
MP | Ba3Na7Ti3Nb7O30 | data_[Ba3Na7Ti3Nb7O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.0353]
_cell_length_b [4.0179]
_cell_length_c [20.1054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba3Na7Ti3Nb7O30]
_chemical_formula_sum '[Ba3 Na7 Ti3 Nb7 O30]'
_cell_volume [649.0935]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5013 0.0000 0.0039 1
Ba Ba1 1 0.5051 0.0000 0.1985 1
Ba Ba2 1 0.9951 0.0000 0.1985 1
Na Na3 1 0.5010 0.0000 0.7989 1
Na Na4 1 0.5017 0.0000 0.5997 1
Na Na5 1 0.5045 0.0000 0.3995 1
Na Na6 1 0.9955 0.0000 0.3995 1
Na Na7 1 0.9984 0.0000 0.5997 1
Na Na8 1 0.9990 0.0000 0.7988 1
Na Na9 1 0.9993 0.0000 0.0028 1
Ti Ti10 1 0.2429 0.5000 0.0978 1
Ti Ti11 1 0.7501 0.5000 0.3029 1
Ti Ti12 1 0.7560 0.5000 0.1000 1
Nb Nb13 1 0.2464 0.5000 0.8991 1
Nb Nb14 1 0.2499 0.5000 0.3030 1
Nb Nb15 1 0.2500 0.5000 0.5014 1
Nb Nb16 1 0.2500 0.5000 0.7003 1
Nb Nb17 1 0.7500 0.5000 0.6980 1
Nb Nb18 1 0.7500 0.5000 0.4968 1
Nb Nb19 1 0.7536 0.5000 0.8989 1
O O20 1 0.0001 0.5000 0.5003 1
O O21 1 0.0006 0.5000 0.0998 1
O O22 1 0.0008 0.5000 0.7005 1
O O23 1 0.0008 0.5000 0.8993 1
O O24 1 0.2489 0.0000 0.0996 1
O O25 1 0.2493 0.5000 0.2004 1
O O26 1 0.2496 0.5000 0.7999 1
O O27 1 0.2497 0.0000 0.8995 1
O O28 1 0.2500 0.0000 0.3006 1
O O29 1 0.2500 0.5000 0.4010 1
O O30 1 0.2500 0.0000 0.4999 1
O O31 1 0.2500 0.5000 0.9993 1
O O32 1 0.2500 0.0000 0.7002 1
O O33 1 0.2500 0.5000 0.6001 1
O O34 1 0.4991 0.5000 0.8998 1
O O35 1 0.4992 0.5000 0.7005 1
O O36 1 0.4998 0.5000 0.0991 1
O O37 1 0.4999 0.5000 0.5003 1
O O38 1 0.5008 0.5000 0.3006 1
O O39 1 0.7498 0.5000 0.9991 1
O O40 1 0.7500 0.5000 0.6005 1
O O41 1 0.7500 0.0000 0.7007 1
O O42 1 0.7500 0.0000 0.5006 1
O O43 1 0.7500 0.5000 0.4002 1
O O44 1 0.7501 0.0000 0.3007 1
O O45 1 0.7502 0.0000 0.8996 1
O O46 1 0.7505 0.5000 0.8001 1
O O47 1 0.7509 0.5000 0.1996 1
O O48 1 0.7512 0.0000 0.0993 1
O O49 1 0.9993 0.5000 0.3006 1
] | 1.109 | 0.04 | 0.334 | 0.0456 |
MP | ZnC2S2(OF)6 | data_[Zn3C6S6O18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
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 [R-3]
_cell_length_a [5.0781]
_cell_length_b [5.0781]
_cell_length_c [31.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnC2S2(OF)6]
_chemical_formula_sum '[Zn3 C6 S6 O18 F18]'
_cell_volume [703.8821]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
C C1 6 0.0000 0.0000 0.2231 1
S S2 6 0.0000 0.0000 0.2826 1
O O3 18 0.0339 0.4112 0.3730 1
F F4 18 0.0210 0.2600 0.2087 1
] | 5.526 | 0.179 | 0.6983 | 0.1438 |
MP | Na2NiPO4F | data_[Na16Ni8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6045]
_cell_length_b [5.2626]
_cell_length_c [13.8653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2NiPO4F]
_chemical_formula_sum '[Na16 Ni8 P8 O32 F8]'
_cell_volume [855.0668]
_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 4 0.0810 0.2294 0.4117 1
Na Na1 4 0.1703 0.7385 0.0807 1
Na Na2 4 0.3297 0.2395 0.6616 1
Na Na3 4 0.4187 0.7414 0.5820 1
Ni Ni4 4 0.1767 0.7148 0.3508 1
Ni Ni5 4 0.3230 0.2219 0.9246 1
P P6 4 0.0879 0.2003 0.1769 1
P P7 4 0.4119 0.7065 0.8390 1
O O8 4 0.0415 0.7371 0.8772 1
O O9 4 0.1075 0.5921 0.7013 1
O O10 4 0.1299 0.2169 0.5978 1
O O11 4 0.1543 0.1563 0.7919 1
O O12 4 0.3454 0.6479 0.3871 1
O O13 4 0.3684 0.7149 0.2172 1
O O14 4 0.3939 0.0860 0.3461 1
O O15 4 0.4587 0.2301 0.0880 1
F F16 4 0.2476 0.0042 0.9983 1
F F17 4 0.2519 0.5048 0.9701 1
] | 4.382 | 0.0 | 0.6403 | 0.0 |
MP | Ga3Te3I | data_[Ga12Te12I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6215]
_cell_length_b [4.1700]
_cell_length_c [20.9467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ga3Te3I]
_chemical_formula_sum '[Ga12 Te12 I4]'
_cell_volume [1015.1260]
_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 0.0561 0.2500 0.0951 1
Ga Ga1 4 0.1693 0.2500 0.6298 1
Ga Ga2 4 0.1707 0.2500 0.9960 1
Te Te3 4 0.0841 0.2500 0.8770 1
Te Te4 4 0.1791 0.2500 0.5019 1
Te Te5 4 0.2224 0.2500 0.1852 1
I I6 4 0.0416 0.7500 0.3336 1
] | 1.259 | 0.0 | 0.3584 | 0.0 |
MP | KFeO2 | data_[K16Fe16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.7120]
_cell_length_b [11.4336]
_cell_length_c [16.2704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KFeO2]
_chemical_formula_sum '[K16 Fe16 O32]'
_cell_volume [1062.5999]
_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
[
K K0 8 0.1919 0.7334 0.8160 1
K K1 8 0.2478 0.5086 0.4387 1
Fe Fe2 8 0.2118 0.7338 0.5645 1
Fe Fe3 8 0.2468 0.0104 0.1892 1
O O4 8 0.0732 0.0232 0.7854 1
O O5 8 0.0958 0.2080 0.9778 1
O O6 8 0.1634 0.0853 0.5979 1
O O7 8 0.2065 0.6706 0.1603 1
] | 2.139 | 0.0 | 0.4701 | 0.0 |
MP | Ba12Cl5F19 | data_[Ba12Cl5F19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [14.2917]
_cell_length_b [14.2917]
_cell_length_c [4.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba12Cl5F19]
_chemical_formula_sum '[Ba12 Cl5 F19]'
_cell_volume [765.7573]
_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 6 0.1671 0.4750 0.5000 1
Ba Ba1 3 0.0000 0.1777 0.0000 1
Ba Ba2 3 0.0000 0.6259 0.0000 1
Cl Cl3 3 0.0000 0.8117 0.5000 1
Cl Cl4 2 0.3333 0.6667 0.0000 1
F F5 6 0.1257 0.6371 0.5000 1
F F6 6 0.1827 0.3756 0.0000 1
F F7 3 0.0000 0.2794 0.5000 1
F F8 3 0.0000 0.4390 0.0000 1
F F9 1 0.0000 0.0000 0.0000 1
] | 5.98 | 0.016 | 0.7182 | 0.0221 |
MP | Li3CoSiO5 | data_[Li12Co4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4823]
_cell_length_b [15.7372]
_cell_length_c [4.9528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3CoSiO5]
_chemical_formula_sum '[Li12 Co4 Si4 O20]'
_cell_volume [427.3058]
_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 0.1633 0.5049 0.0014 1
Li Li1 4 0.1682 0.0932 0.9987 1
Li Li2 4 0.1702 0.6962 0.0051 1
Co Co3 4 0.1775 0.3004 0.9999 1
Si Si4 4 0.1625 0.9018 0.0076 1
O O5 4 0.1211 0.1017 0.6023 1
O O6 4 0.1503 0.7023 0.5922 1
O O7 4 0.1741 0.8942 0.6677 1
O O8 4 0.1859 0.4850 0.6037 1
O O9 4 0.1929 0.3125 0.6164 1
] | 1.201 | 0.044 | 0.3492 | 0.0492 |
MP | ErAl3(BO3)4 | data_[Er3Al9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.3461]
_cell_length_b [9.3461]
_cell_length_c [7.2875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [ErAl3(BO3)4]
_chemical_formula_sum '[Er3 Al9 B12 O36]'
_cell_volume [551.2727]
_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
[
Er Er0 3 0.0000 0.0000 0.0000 1
Al Al1 9 0.0000 0.4444 0.0000 1
B B2 9 0.0000 0.5567 0.5000 1
B B3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0326 0.8170 0.1868 1
O O5 9 0.0000 0.1488 0.5000 1
O O6 9 0.0000 0.4081 0.5000 1
] | 5.617 | 0.004 | 0.7024 | 0.0073 |
MP | ZrNCl | data_[Zr2N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3616]
_cell_length_b [3.3616]
_cell_length_c [12.2929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrNCl]
_chemical_formula_sum '[Zr2 N2 Cl2]'
_cell_volume [120.3066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.1956 1
N N1 2 0.3333 0.6667 0.8689 1
Cl Cl2 2 0.3333 0.6667 0.6420 1
] | 1.341 | 0.481 | 0.3709 | 0.2883 |
MP | Fe2CO5 | data_[Fe8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.0119]
_cell_length_b [8.9026]
_cell_length_c [12.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2CO5]
_chemical_formula_sum '[Fe8 C4 O20]'
_cell_volume [320.8972]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0185 0.5002 0.2839 1
Fe Fe1 4 0.4527 0.7398 0.1139 1
C C2 4 0.4896 0.7317 0.8629 1
O O3 4 0.0266 0.1081 0.3471 1
O O4 4 0.0606 0.1256 0.9095 1
O O5 4 0.4171 0.6683 0.9508 1
O O6 4 0.4551 0.1223 0.1485 1
O O7 4 0.4938 0.6502 0.7678 1
] | 1.415 | 0.227 | 0.3817 | 0.1711 |
MP | Li3Bi2(PO4)3 | data_[Li12Bi8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8737]
_cell_length_b [9.3637]
_cell_length_c [15.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Bi2(PO4)3]
_chemical_formula_sum '[Li12 Bi8 P12 O48]'
_cell_volume [1080.6274]
_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 0.2250 0.0845 0.3170 1
Li Li1 4 0.3610 0.2188 0.1847 1
Li Li2 4 0.4060 0.0075 0.8508 1
Bi Bi3 4 0.1295 0.5401 0.4078 1
Bi Bi4 4 0.3349 0.5428 0.0945 1
P P5 4 0.0656 0.1191 0.6749 1
P P6 4 0.2913 0.6007 0.6647 1
P P7 4 0.4478 0.2409 0.0077 1
O O8 4 0.0058 0.0249 0.7333 1
O O9 4 0.0727 0.6069 0.9421 1
O O10 4 0.0840 0.6164 0.6044 1
O O11 4 0.0902 0.2210 0.2055 1
O O12 4 0.2579 0.0691 0.7034 1
O O13 4 0.3221 0.1300 0.9227 1
O O14 4 0.3406 0.5266 0.5931 1
O O15 4 0.3536 0.2008 0.5608 1
O O16 4 0.3634 0.0021 0.2591 1
O O17 4 0.3706 0.6713 0.4108 1
O O18 4 0.3856 0.7488 0.6992 1
O O19 4 0.4655 0.1349 0.4474 1
] | 4.093 | 0.039 | 0.6234 | 0.0447 |
MP | K3Bi2(AsO4)3 | data_[K12Bi8As12O48]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.2279]
_cell_length_b [14.0512]
_cell_length_c [7.1774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Bi2(AsO4)3]
_chemical_formula_sum '[K12 Bi8 As12 O48]'
_cell_volume [1303.3064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0139 0.7500 1
K K1 4 0.0000 0.2759 0.7500 1
K K2 4 0.0000 0.5000 0.0000 1
Bi Bi3 8 0.2360 0.1481 0.6657 1
As As4 8 0.2444 0.1058 0.1393 1
As As5 4 0.0000 0.2462 0.2500 1
O O6 8 0.0669 0.1682 0.4520 1
O O7 8 0.0750 0.3173 0.1726 1
O O8 8 0.1424 0.4330 0.8605 1
O O9 8 0.1704 0.0135 0.1625 1
O O10 8 0.1725 0.1644 0.9090 1
O O11 8 0.2323 0.3159 0.6557 1
] | 3.365 | 0.0 | 0.5757 | 0.0 |
MP | MnH6(CO3)2 | data_[Mn4H24C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9486]
_cell_length_b [7.3663]
_cell_length_c [9.6700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH6(CO3)2]
_chemical_formula_sum '[Mn4 H24 C8 O24]'
_cell_volume [632.2237]
_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
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0630 0.2176 0.2711 1
H H3 4 0.2052 0.6030 0.0071 1
H H4 4 0.2309 0.1085 0.5411 1
H H5 4 0.3033 0.5977 0.7607 1
H H6 4 0.3284 0.5259 0.3918 1
H H7 4 0.4659 0.6473 0.7178 1
C C8 4 0.0410 0.7157 0.7784 1
C C9 4 0.3257 0.1141 0.9331 1
O O10 4 0.0906 0.7388 0.4027 1
O O11 4 0.1031 0.5990 0.7076 1
O O12 4 0.2108 0.1609 0.9908 1
O O13 4 0.2710 0.5155 0.0646 1
O O14 4 0.4113 0.6107 0.7969 1
O O15 4 0.4367 0.2163 0.9186 1
] | 3.561 | 0.08 | 0.5894 | 0.0783 |
MP | CaTiO3 | data_[Ca4Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5074]
_cell_length_b [7.6940]
_cell_length_c [5.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaTiO3]
_chemical_formula_sum '[Ca4 Ti4 O12]'
_cell_volume [229.1496]
_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 0.0429 0.7500 0.9909 1
Ti Ti1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2100 0.0410 0.2094 1
O O3 4 0.0198 0.2500 0.5781 1
] | 2.305 | 0.0 | 0.487 | 0.0 |
MP | DyN3O10 | data_[Dy2N6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [7.4858]
_cell_length_b [8.0821]
_cell_length_c [8.2327]
_cell_angle_alpha [63.8797]
_cell_angle_beta [70.6794]
_cell_angle_gamma [62.8066]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [DyN3O10]
_chemical_formula_sum '[Dy2 N6 O20]'
_cell_volume [392.5116]
_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
[
Dy Dy0 2 0.4651 0.7309 0.5702 1
N N1 2 0.0995 0.7146 0.8116 1
N N2 2 0.1678 0.1866 0.6558 1
N N3 2 0.4096 0.7912 0.2139 1
O O4 2 0.0257 0.1411 0.7578 1
O O5 2 0.0600 0.2872 0.0850 1
O O6 2 0.1180 0.7648 0.6363 1
O O7 2 0.1896 0.3478 0.6177 1
O O8 2 0.2637 0.6676 0.8695 1
O O9 2 0.3025 0.3887 0.2306 1
O O10 2 0.3203 0.0675 0.5717 1
O O11 2 0.3908 0.9277 0.2635 1
O O12 2 0.3998 0.8120 0.0619 1
O O13 2 0.4429 0.6167 0.3498 1
] | 0.244 | 0.155 | 0.125 | 0.1293 |
MP | LuBO3 | data_[Lu4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [8.4421]
_cell_length_b [6.5754]
_cell_length_c [4.0954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [LuBO3]
_chemical_formula_sum '[Lu4 B4 O12]'
_cell_volume [227.3363]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0000 0.0000 0.9391 1
B B1 4 0.2500 0.3696 0.8693 1
O O2 8 0.1002 0.3282 0.9985 1
O O3 4 0.2500 0.4611 0.5681 1
] | 4.516 | 0.084 | 0.6477 | 0.0813 |
MP | SiO2 | data_[Si40O80]
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 [Imma]
_cell_length_a [8.4752]
_cell_length_b [18.8667]
_cell_length_c [13.6148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si40 O80]'
_cell_volume [2176.9795]
_cell_formula_units_Z [40]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1866 0.1014 0.5549 1
Si Si1 16 0.1867 0.0397 0.1416 1
Si Si2 8 0.1902 0.2500 0.8627 1
O O3 16 0.2144 0.0447 0.8789 1
O O4 16 0.2167 0.0867 0.4385 1
O O5 16 0.2438 0.1807 0.5808 1
O O6 8 0.0000 0.0576 0.1329 1
O O7 8 0.0000 0.0926 0.5792 1
O O8 8 0.2500 0.0608 0.2500 1
O O9 4 0.0000 0.2500 0.8651 1
O O10 4 0.2500 0.2500 0.7500 1
] | 5.657 | 0.017 | 0.7042 | 0.0232 |
MP | InGa(AgSe2)2 | data_[In2Ga2Ag4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.1288]
_cell_length_b [6.1288]
_cell_length_c [11.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [InGa(AgSe2)2]
_chemical_formula_sum '[In2 Ga2 Ag4 Se8]'
_cell_volume [438.1224]
_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
[
In In0 2 0.0000 0.0000 0.5000 1
Ga Ga1 2 0.0000 0.5000 0.2500 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
Ag Ag3 2 0.0000 0.5000 0.7500 1
Se Se4 8 0.2333 0.2640 0.3687 1
] | 0.103 | 0.001 | 0.0659 | 0.0024 |
MP | LiHo3Ge2(O4F)2 | data_[Li4Ho12Ge8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.7199]
_cell_length_b [5.1106]
_cell_length_c [11.6894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiHo3Ge2(O4F)2]
_chemical_formula_sum '[Li4 Ho12 Ge8 O32 F8]'
_cell_volume [803.7993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Ho Ho1 8 0.1222 0.7942 0.1512 1
Ho Ho2 4 0.0000 0.2102 0.2500 1
Ge Ge3 8 0.1446 0.2358 0.9894 1
O O4 8 0.0326 0.0743 0.9284 1
O O5 8 0.1316 0.4208 0.4761 1
O O6 8 0.1551 0.0689 0.8660 1
O O7 8 0.2278 0.9039 0.6708 1
F F8 8 0.0712 0.4114 0.1712 1
] | 4.253 | 0.017 | 0.6329 | 0.0232 |
MP | TlCuPSe3 | data_[Tl4Cu4P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6669]
_cell_length_b [9.4389]
_cell_length_c [11.4684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlCuPSe3]
_chemical_formula_sum '[Tl4 Cu4 P4 Se12]'
_cell_volume [628.4110]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2907 0.0253 0.7436 1
Cu Cu1 4 0.0874 0.1660 0.2675 1
P P2 4 0.0703 0.6014 0.5699 1
Se Se3 4 0.2284 0.7241 0.4924 1
Se Se4 4 0.2393 0.2185 0.9974 1
Se Se5 4 0.3225 0.5269 0.8106 1
] | 1.493 | 0.0 | 0.3927 | 0.0 |
MP | VCrO3 | data_[V6Cr6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [R3c]
_cell_length_a [5.0939]
_cell_length_b [5.0939]
_cell_length_c [14.0125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [VCrO3]
_chemical_formula_sum '[V6 Cr6 O18]'
_cell_volume [314.8876]
_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
[
V V0 6 0.0000 0.0000 0.1495 1
Cr Cr1 6 0.0000 0.0000 0.8482 1
O O2 18 0.0313 0.3599 0.4174 1
] | 1.613 | 0.008 | 0.4088 | 0.0128 |
MP | NaVPCO7 | data_[Na2V2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
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 [5.4736]
_cell_length_b [6.4335]
_cell_length_c [8.6709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaVPCO7]
_chemical_formula_sum '[Na2 V2 P2 C2 O14]'
_cell_volume [305.1752]
_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 0.2778 0.2500 0.4221 1
V V1 2 0.2731 0.7500 0.1617 1
P P2 2 0.2392 0.2500 0.0657 1
C C3 2 0.1977 0.7500 0.4389 1
O O4 4 0.2755 0.0597 0.1720 1
O O5 2 0.0206 0.7500 0.0097 1
O O6 2 0.0276 0.7500 0.3261 1
O O7 2 0.1556 0.7500 0.5787 1
O O8 2 0.4200 0.7500 0.3804 1
O O9 2 0.4270 0.2500 0.9357 1
] | 1.508 | 0.037 | 0.3947 | 0.0429 |
MP | P | data_[P10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5983]
_cell_length_b [19.8099]
_cell_length_c [6.3442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [P]
_chemical_formula_sum '[P10]'
_cell_volume [682.8940]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.2487 0.4422 0.3413 1
P P1 2 0.4528 0.4132 0.6722 1
P P2 2 0.8282 0.4431 0.6384 1
P P3 2 0.8539 0.4128 0.3080 1
P P4 1 0.3860 0.5000 0.8790 1
P P5 1 0.7764 0.5000 0.0830 1
] | 1.306 | 0.086 | 0.3656 | 0.0827 |
MP | Ba3Bi2I2O5 | data_[Ba6Bi4I4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6570]
_cell_length_b [4.6570]
_cell_length_c [27.5441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3Bi2I2O5]
_chemical_formula_sum '[Ba6 Bi4 I4 O10]'
_cell_volume [597.3619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3546 1
Ba Ba1 2 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0791 1
I I3 4 0.0000 0.0000 0.2061 1
O O4 8 0.0000 0.5000 0.0840 1
O O5 2 0.0000 0.0000 0.0000 1
] | 0.987 | 0.101 | 0.3125 | 0.0936 |
MP | NaLaNb4O12 | data_[Na2La2Nb8O24]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.6326]
_cell_length_b [5.6326]
_cell_length_c [16.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NaLaNb4O12]
_chemical_formula_sum '[Na2 La2 Nb8 O24]'
_cell_volume [509.8175]
_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 0.5000 1
La La1 2 0.0000 0.0000 0.0000 1
Nb Nb2 8 0.0000 0.5000 0.1291 1
O O3 16 0.2433 0.2433 0.1140 1
O O4 4 0.0000 0.5000 0.0000 1
O O5 4 0.0000 0.5000 0.2500 1
] | 1.326 | 0.037 | 0.3686 | 0.0429 |
MP | Mg2Co2O5 | data_[Mg8Co8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [13.5931]
_cell_length_b [5.2053]
_cell_length_c [5.2100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Mg2Co2O5]
_chemical_formula_sum '[Mg8 Co8 O20]'
_cell_volume [368.6374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1133 0.0010 0.5242 1
Co Co1 4 0.0000 0.0000 0.9798 1
Co Co2 4 0.2500 0.5316 0.5410 1
O O3 8 0.0425 0.7354 0.7398 1
O O4 8 0.1348 0.1206 0.9376 1
O O5 4 0.2500 0.6151 0.9122 1
] | 0.901 | 0.175 | 0.2963 | 0.1414 |
MP | Dy2TiO5 | data_[Dy10Ti5O25]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1590]
_cell_length_b [7.2826]
_cell_length_c [12.6978]
_cell_angle_alpha [91.2054]
_cell_angle_beta [105.7069]
_cell_angle_gamma [119.1520]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy2TiO5]
_chemical_formula_sum '[Dy10 Ti5 O25]'
_cell_volume [547.2849]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0060 0.5102 0.0134 1
Dy Dy1 1 0.4659 0.4854 0.9922 1
Dy Dy2 1 0.4733 0.4972 0.4817 1
Dy Dy3 1 0.4870 0.9967 0.9905 1
Dy Dy4 1 0.4940 0.7224 0.7508 1
Dy Dy5 1 0.4992 0.2548 0.2365 1
Dy Dy6 1 0.5186 0.0140 0.5219 1
Dy Dy7 1 0.5930 0.7637 0.2499 1
Dy Dy8 1 0.9907 0.0261 0.9797 1
Dy Dy9 1 0.9944 0.5220 0.5271 1
Ti Ti10 1 0.0103 0.7679 0.7581 1
Ti Ti11 1 0.0173 0.9868 0.4989 1
Ti Ti12 1 0.0265 0.2105 0.2415 1
Ti Ti13 1 0.5072 0.2664 0.7558 1
Ti Ti14 1 0.9906 0.2481 0.7389 1
O O15 1 0.0665 0.7717 0.9176 1
O O16 1 0.0761 0.5449 0.7167 1
O O17 1 0.0774 0.2131 0.4034 1
O O18 1 0.0838 0.3328 0.9151 1
O O19 1 0.0907 0.8169 0.4317 1
O O20 1 0.0988 0.0252 0.1998 1
O O21 1 0.3147 0.3675 0.7817 1
O O22 1 0.3232 0.1658 0.5906 1
O O23 1 0.3245 0.4565 0.2850 1
O O24 1 0.3282 0.9579 0.7927 1
O O25 1 0.3535 0.1723 0.0532 1
O O26 1 0.3685 0.6810 0.5678 1
O O27 1 0.3742 0.7070 0.0805 1
O O28 1 0.6199 0.3069 0.4341 1
O O29 1 0.6228 0.7987 0.9328 1
O O30 1 0.6412 0.3380 0.9178 1
O O31 1 0.6557 0.8342 0.4314 1
O O32 1 0.6679 0.1418 0.7097 1
O O33 1 0.6741 0.5537 0.1778 1
O O34 1 0.6758 0.5388 0.7234 1
O O35 1 0.6985 0.1029 0.2287 1
O O36 1 0.9005 0.2184 0.0845 1
O O37 1 0.9052 0.9640 0.7812 1
O O38 1 0.9128 0.7537 0.5922 1
O O39 1 0.9253 0.1829 0.5867 1
] | 2.904 | 0.127 | 0.5405 | 0.1113 |
MP | RbNaMg3Zn2(Si2O5)6 | data_[Rb4Na4Mg12Zn8Si48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.7954]
_cell_length_b [10.2732]
_cell_length_c [14.5647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [RbNaMg3Zn2(Si2O5)6]
_chemical_formula_sum '[Rb4 Na4 Mg12 Zn8 Si48 O120]'
_cell_volume [2662.6594]
_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 2 0.0000 0.0000 0.0000 1
Rb Rb1 2 0.0000 0.0001 0.5000 1
Na Na2 4 0.1667 0.5001 0.2500 1
Mg Mg3 4 0.1665 0.4998 0.5039 1
Mg Mg4 4 0.1667 0.5000 0.9963 1
Mg Mg5 4 0.2498 0.7502 0.5000 1
Zn Zn6 4 0.2498 0.2498 1.0000 1
Zn Zn7 2 0.0000 0.5002 0.5000 1
Zn Zn8 2 0.0000 0.5003 0.0000 1
Si Si9 4 0.0564 0.2953 0.1413 1
Si Si10 4 0.0565 0.2951 0.3587 1
Si Si11 4 0.0568 0.7030 0.8579 1
Si Si12 4 0.0569 0.7032 0.6421 1
Si Si13 4 0.1194 0.7671 0.3587 1
Si Si14 4 0.1194 0.7677 0.1413 1
Si Si15 4 0.1201 0.2344 0.6419 1
Si Si16 4 0.1201 0.2337 0.8579 1
Si Si17 4 0.1758 0.9370 0.8587 1
Si Si18 4 0.1762 0.9375 0.6412 1
Si Si19 4 0.1769 0.0633 0.1421 1
Si Si20 4 0.1773 0.0629 0.3581 1
O O21 4 0.0293 0.7539 0.3793 1
O O22 4 0.0293 0.7538 0.1206 1
O O23 4 0.0294 0.2467 0.6210 1
O O24 4 0.0296 0.2469 0.8792 1
O O25 4 0.0646 0.6640 0.7501 1
O O26 4 0.0680 0.3378 0.2500 1
O O27 4 0.0779 0.5832 0.5764 1
O O28 4 0.0780 0.5830 0.9236 1
O O29 4 0.0787 0.4191 0.0793 1
O O30 4 0.0788 0.4190 0.4207 1
O O31 4 0.1084 0.1672 0.1205 1
O O32 4 0.1087 0.8322 0.8791 1
O O33 4 0.1089 0.1674 0.3796 1
O O34 4 0.1091 0.8320 0.6206 1
O O35 4 0.1349 0.7289 0.2499 1
O O36 4 0.1357 0.2651 0.7501 1
O O37 4 0.1378 0.0791 0.8795 1
O O38 4 0.1381 0.0796 0.6204 1
O O39 4 0.1382 0.9209 0.1208 1
O O40 4 0.1385 0.9204 0.3793 1
O O41 4 0.1695 0.3255 0.9237 1
O O42 4 0.1698 0.3241 0.5759 1
O O43 4 0.1702 0.6723 0.0792 1
O O44 4 0.1705 0.6737 0.4211 1
O O45 4 0.2003 0.0709 0.2499 1
O O46 4 0.2029 0.9332 0.7501 1
O O47 4 0.2470 0.0926 0.4242 1
O O48 4 0.2475 0.0916 0.0764 1
O O49 4 0.2484 0.9073 0.5789 1
O O50 4 0.2489 0.9086 0.9207 1
] | 4.277 | 0.0 | 0.6343 | 0.0 |
MP | TaNb3V4O20 | data_[Ta1Nb3V4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.0698]
_cell_length_b [5.6574]
_cell_length_c [12.0739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TaNb3V4O20]
_chemical_formula_sum '[Ta1 Nb3 V4 O20]'
_cell_volume [482.9159]
_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
[
Ta Ta0 1 0.8390 0.5000 0.4421 1
Nb Nb1 1 0.1542 0.0000 0.5560 1
Nb Nb2 1 0.3418 0.0000 0.0568 1
Nb Nb3 1 0.6575 0.5000 0.9426 1
V V4 1 0.0319 0.5000 0.1567 1
V V5 1 0.4681 0.5000 0.6553 1
V V6 1 0.5331 0.0000 0.3445 1
V V7 1 0.9678 0.0000 0.8439 1
O O8 2 0.1604 0.2502 0.1252 1
O O9 2 0.3400 0.2505 0.6248 1
O O10 2 0.4999 0.2498 0.0003 1
O O11 2 0.6620 0.2514 0.3758 1
O O12 2 0.8396 0.2499 0.8750 1
O O13 2 0.9998 0.2507 0.4997 1
O O14 1 0.0246 0.0000 0.7026 1
O O15 1 0.1776 0.0000 0.9222 1
O O16 1 0.3243 0.0000 0.4215 1
O O17 1 0.4762 0.0000 0.2035 1
O O18 1 0.5249 0.5000 0.7975 1
O O19 1 0.6782 0.5000 0.5766 1
O O20 1 0.8230 0.5000 0.0781 1
O O21 1 0.9746 0.5000 0.2983 1
] | 1.944 | 0.0 | 0.4489 | 0.0 |
MP | Ba3P4O13 | data_[Ba6P8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [7.6828]
_cell_length_b [8.7762]
_cell_length_c [10.7729]
_cell_angle_alpha [108.1036]
_cell_angle_beta [104.2207]
_cell_angle_gamma [102.5186]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3P4O13]
_chemical_formula_sum '[Ba6 P8 O26]'
_cell_volume [634.4869]
_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 0.1513 0.2301 0.2304 1
Ba Ba1 2 0.3631 0.7759 0.2694 1
Ba Ba2 1 0.0000 0.0000 0.5000 1
Ba Ba3 1 0.5000 0.0000 0.0000 1
P P4 2 0.1526 0.5226 0.8646 1
P P5 2 0.1601 0.1840 0.8551 1
P P6 2 0.3271 0.7982 0.6369 1
P P7 2 0.3377 0.4609 0.6330 1
O O8 2 0.0479 0.8957 0.2430 1
O O9 2 0.0564 0.4998 0.1809 1
O O10 2 0.1773 0.8016 0.7062 1
O O11 2 0.1918 0.1223 0.9745 1
O O12 2 0.1965 0.3888 0.9301 1
O O13 2 0.1965 0.4652 0.7211 1
O O14 2 0.2618 0.2884 0.5161 1
O O15 2 0.2816 0.6942 0.9696 1
O O16 2 0.2968 0.8568 0.5157 1
O O17 2 0.3003 0.1685 0.7773 1
O O18 2 0.3087 0.5945 0.5630 1
O O19 2 0.4604 0.4880 0.2737 1
O O20 2 0.4685 0.1129 0.2593 1
] | 5.204 | 0.0 | 0.6832 | 0.0 |
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