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 | Zn5Se4S | data_[Zn15Se12S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0343]
_cell_length_b [4.0343]
_cell_length_c [49.3363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn5Se4S]
_chemical_formula_sum '[Zn15 Se12 S3]'
_cell_volume [695.4007]
_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 0.2006 1
Zn Zn1 3 0.0000 0.0000 0.3994 1
Zn Zn2 3 0.0000 0.0000 0.6020 1
Zn Zn3 3 0.0000 0.0000 0.8000 1
Zn Zn4 3 0.0000 0.0000 0.9980 1
Se Se5 3 0.0000 0.0000 0.1503 1
Se Se6 3 0.0000 0.0000 0.3489 1
Se Se7 3 0.0000 0.0000 0.5513 1
Se Se8 3 0.0000 0.0000 0.7498 1
S S9 3 0.0000 0.0000 0.9498 1
] | 1.254 | 0.024 | 0.3576 | 0.0305 |
MP | Fe3(P2O7)2 | data_[Fe3P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6128]
_cell_length_b [6.8899]
_cell_length_c [7.4660]
_cell_angle_alpha [76.9513]
_cell_angle_beta [77.8209]
_cell_angle_gamma [70.3815]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe3(P2O7)2]
_chemical_formula_sum '[Fe3 P4 O14]'
_cell_volume [262.0464]
_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
[
Fe Fe0 2 0.2305 0.4898 0.3306 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
P P2 2 0.2075 0.7120 0.6660 1
P P3 2 0.3811 0.2965 0.9394 1
O O4 2 0.0484 0.6550 0.5470 1
O O5 2 0.0702 0.9067 0.7519 1
O O6 2 0.2351 0.5282 0.8448 1
O O7 2 0.2530 0.1547 0.8911 1
O O8 2 0.3289 0.7431 0.1412 1
O O9 2 0.3332 0.3060 0.1441 1
O O10 2 0.4692 0.6977 0.5516 1
] | 0.015 | 0.111 | 0.0146 | 0.1005 |
MP | Li6Fe2P(CO4)4 | data_[Li24Fe8P4C16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3737]
_cell_length_b [13.3577]
_cell_length_c [9.4389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li6Fe2P(CO4)4]
_chemical_formula_sum '[Li24 Fe8 P4 C16 O64]'
_cell_volume [1195.7472]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1966 0.3739 0.2481 1
Li Li1 8 0.1968 0.3736 0.6452 1
Li Li2 4 0.0000 0.1783 0.2500 1
Li Li3 4 0.0000 0.4265 0.7500 1
Fe Fe4 4 0.0000 0.0000 0.0000 1
Fe Fe5 4 0.2500 0.2500 0.0000 1
P P6 4 0.0000 0.3755 0.2500 1
C C7 8 0.0017 0.2215 0.9460 1
C C8 8 0.1920 0.0284 0.9405 1
O O9 8 0.0004 0.4423 0.1164 1
O O10 8 0.0585 0.1460 0.5472 1
O O11 8 0.0756 0.2885 0.6915 1
O O12 8 0.1229 0.0361 0.2933 1
O O13 8 0.1340 0.3082 0.3844 1
O O14 8 0.1374 0.2277 0.0814 1
O O15 8 0.1819 0.0218 0.0683 1
O O16 8 0.2310 0.4048 0.0408 1
] | 1.325 | 0.084 | 0.3685 | 0.0813 |
MP | Li3VF6 | data_[Li18V6F36]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.6840]
_cell_length_b [8.6840]
_cell_length_c [10.2526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3VF6]
_chemical_formula_sum '[Li18 V6 F36]'
_cell_volume [669.5855]
_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
[
Li Li0 18 0.0374 0.2646 0.7121 1
V V1 3 0.0000 0.0000 0.0000 1
V V2 3 0.0000 0.0000 0.5000 1
F F3 18 0.0189 0.1861 0.3799 1
F F4 18 0.0238 0.2020 0.8961 1
] | 2.478 | 0.052 | 0.5035 | 0.056 |
MP | Li4MnFe3(BO3)4 | data_[Li8Mn2Fe6B8O24]
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
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2268]
_cell_length_b [5.2274]
_cell_length_c [20.7958]
_cell_angle_alpha [89.1332]
_cell_angle_beta [88.2177]
_cell_angle_gamma [60.2402]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4MnFe3(BO3)4]
_chemical_formula_sum '[Li8 Mn2 Fe6 B8 O24]'
_cell_volume [493.0228]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3396 0.0153 0.7910 1
Li Li1 1 0.3430 0.9892 0.0407 1
Li Li2 1 0.3456 0.0149 0.2932 1
Li Li3 1 0.3528 0.9844 0.5426 1
Li Li4 1 0.6549 0.0185 0.6668 1
Li Li5 1 0.6562 0.0241 0.1673 1
Li Li6 1 0.6713 0.9786 0.9149 1
Li Li7 1 0.6713 0.9824 0.4176 1
Mn Mn8 1 0.0013 0.6631 0.0569 1
Mn Mn9 1 0.3296 0.6752 0.1832 1
Fe Fe10 1 0.0014 0.6650 0.5576 1
Fe Fe11 1 0.3190 0.6723 0.6823 1
Fe Fe12 1 0.6663 0.3367 0.8063 1
Fe Fe13 1 0.6700 0.3412 0.3102 1
Fe Fe14 1 0.9916 0.3201 0.9314 1
Fe Fe15 1 0.9969 0.3207 0.4346 1
B B16 1 0.0004 0.3407 0.1886 1
B B17 1 0.0089 0.6655 0.8115 1
B B18 1 0.0115 0.6640 0.3144 1
B B19 1 0.3308 0.6646 0.4380 1
B B20 1 0.3315 0.6622 0.9349 1
B B21 1 0.6644 0.3343 0.0609 1
B B22 1 0.6732 0.3333 0.5624 1
B B23 1 0.9985 0.3339 0.6867 1
O O24 1 0.0317 0.3927 0.8253 1
O O25 1 0.0350 0.3906 0.3288 1
O O26 1 0.0615 0.6783 0.4528 1
O O27 1 0.0637 0.6734 0.9502 1
O O28 1 0.2579 0.6827 0.7914 1
O O29 1 0.2617 0.6782 0.2936 1
O O30 1 0.2722 0.0822 0.6920 1
O O31 1 0.2763 0.0956 0.1954 1
O O32 1 0.3534 0.9173 0.4435 1
O O33 1 0.3538 0.9148 0.9409 1
O O34 1 0.4229 0.6116 0.0763 1
O O35 1 0.4244 0.6051 0.5764 1
O O36 1 0.5763 0.3964 0.9159 1
O O37 1 0.5766 0.3990 0.4195 1
O O38 1 0.6382 0.0853 0.0690 1
O O39 1 0.6580 0.0768 0.5695 1
O O40 1 0.7383 0.9208 0.8183 1
O O41 1 0.7417 0.3225 0.7015 1
O O42 1 0.7429 0.9197 0.3217 1
O O43 1 0.7492 0.3187 0.2040 1
O O44 1 0.9295 0.3118 0.0392 1
O O45 1 0.9386 0.3169 0.5424 1
O O46 1 0.9694 0.6088 0.1671 1
O O47 1 0.9777 0.6010 0.6677 1
] | 3.232 | 0.003 | 0.566 | 0.0058 |
MP | KAgO2 | data_[K1Ag1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.0464]
_cell_length_b [3.7288]
_cell_length_c [5.9314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [KAgO2]
_chemical_formula_sum '[K1 Ag1 O2]'
_cell_volume [67.3770]
_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 0.0000 0.5000 0.0000 1
Ag Ag1 1 0.0000 0.0000 0.5000 1
O O2 2 0.5000 0.0000 0.2696 1
] | 0.615 | 0.026 | 0.2344 | 0.0325 |
MP | RbUO3 | data_[Rb1U1O3]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3612]
_cell_length_b [4.3612]
_cell_length_c [4.3612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbUO3]
_chemical_formula_sum '[Rb1 U1 O3]'
_cell_volume [82.9490]
_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
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
U U1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 0.454 | 0.0 | 0.1923 | 0.0 |
MP | GaCl2 | data_[Ga8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [7.2030]
_cell_length_b [9.8849]
_cell_length_c [9.9183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [GaCl2]
_chemical_formula_sum '[Ga8 Cl16]'
_cell_volume [706.1918]
_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
[
Ga Ga0 4 0.1733 0.2500 0.7500 1
Ga Ga1 4 0.2500 0.0000 0.1807 1
Cl Cl2 8 0.0057 0.0404 0.3102 1
Cl Cl3 8 0.1646 0.6750 0.4427 1
] | 3.856 | 0.0 | 0.6088 | 0.0 |
MP | BaFe2P2O7F2 | data_[Ba2Fe4P4O14F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
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 [Pmmn]
_cell_length_a [6.9301]
_cell_length_b [12.0470]
_cell_length_c [4.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [BaFe2P2O7F2]
_chemical_formula_sum '[Ba2 Fe4 P4 O14 F4]'
_cell_volume [389.7919]
_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 0.5000 0.3920 1
Fe Fe1 4 0.2500 0.2500 0.0000 1
P P2 4 0.0000 0.1239 0.5132 1
O O3 8 0.1848 0.1339 0.6902 1
O O4 4 0.0000 0.1999 0.2505 1
O O5 2 0.0000 0.0000 0.3741 1
F F6 4 0.0000 0.3639 0.8716 1
] | 1.673 | 0.0 | 0.4165 | 0.0 |
MP | CsAg2I3 | data_[Cs4Ag8I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.5785]
_cell_length_b [6.0893]
_cell_length_c [11.6728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsAg2I3]
_chemical_formula_sum '[Cs4 Ag8 I12]'
_cell_volume [1036.2275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1956 0.2500 0.5055 1
Ag Ag1 8 0.0014 0.5007 0.8306 1
I I2 4 0.1127 0.2500 0.0021 1
I I3 4 0.1262 0.7500 0.2978 1
I I4 4 0.1374 0.7500 0.7145 1
] | 2.279 | 0.002 | 0.4844 | 0.0042 |
MP | PdCl2 | data_[Pd18Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.9526]
_cell_length_b [13.9526]
_cell_length_c [9.2241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [PdCl2]
_chemical_formula_sum '[Pd18 Cl36]'
_cell_volume [1555.1353]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 18 0.0661 0.1584 0.8516 1
Cl Cl1 18 0.0261 0.7775 1.0000 1
Cl Cl2 18 0.0656 0.1572 0.2934 1
] | 1.559 | 0.0 | 0.4016 | 0.0 |
MP | Sm3Bi4Au3 | data_[Sm12Bi16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.2708]
_cell_length_b [10.2708]
_cell_length_c [10.2708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Sm3Bi4Au3]
_chemical_formula_sum '[Sm12 Bi16 Au12]'
_cell_volume [1083.4541]
_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
[
Sm Sm0 12 0.0000 0.2500 0.8750 1
Bi Bi1 16 0.0887 0.4113 0.5887 1
Au Au2 12 0.0000 0.2500 0.3750 1
] | 0.343 | 0.0 | 0.1589 | 0.0 |
MP | U3Ni3Bi4 | data_[U12Ni12Bi16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.6209]
_cell_length_b [9.6209]
_cell_length_c [9.6209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [U3Ni3Bi4]
_chemical_formula_sum '[U12 Ni12 Bi16]'
_cell_volume [890.5187]
_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
[
U U0 12 0.0000 0.2500 0.8750 1
Ni Ni1 12 0.0000 0.2500 0.3750 1
Bi Bi2 16 0.0830 0.4170 0.5830 1
] | 0.035 | 0.0 | 0.0285 | 0.0 |
MP | SiAg5O4 | data_[Si4Ag20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.2309]
_cell_length_b [10.0470]
_cell_length_c [6.3963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [SiAg5O4]
_chemical_formula_sum '[Si4 Ag20 O16]'
_cell_volume [593.2042]
_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 0.2391 0.1166 0.5000 1
Ag Ag1 8 0.0664 0.3772 0.2788 1
Ag Ag2 8 0.1078 0.8767 0.2449 1
Ag Ag3 4 0.2018 0.5961 0.5000 1
O O4 8 0.1466 0.1512 0.2832 1
O O5 4 0.1063 0.7019 0.0000 1
O O6 4 0.2286 0.4526 0.0000 1
] | 0.714 | 0.047 | 0.2574 | 0.0518 |
MP | Sr2NbFeO6 | data_[Sr8Nb4Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0470]
_cell_length_b [8.0470]
_cell_length_c [8.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2NbFeO6]
_chemical_formula_sum '[Sr8 Nb4 Fe4 O24]'
_cell_volume [521.0849]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2492 1
] | 1.783 | 0.0 | 0.4301 | 0.0 |
MP | V2OF5 | data_[V6O3F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [5.2374]
_cell_length_b [5.2374]
_cell_length_c [13.5263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V6 O3 F15]'
_cell_volume [321.3173]
_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
[
V V0 6 0.0262 0.6908 0.0874 1
O O1 3 0.0000 0.2450 0.8333 1
F F2 6 0.0722 0.4052 0.1668 1
F F3 6 0.2493 0.5996 0.6636 1
F F4 3 0.0000 0.0656 0.3333 1
] | 0.711 | 0.025 | 0.2567 | 0.0315 |
MP | Eu4Br6O | data_[Eu8Br12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.8873]
_cell_length_b [9.8873]
_cell_length_c [7.5496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Eu4Br6O]
_chemical_formula_sum '[Eu8 Br12 O2]'
_cell_volume [639.1613]
_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
[
Eu Eu0 6 0.2009 0.4019 0.0009 1
Eu Eu1 2 0.3333 0.6667 0.4135 1
Br Br2 6 0.0684 0.5342 0.7057 1
Br Br3 6 0.1389 0.2778 0.3851 1
O O4 2 0.3333 0.6667 0.1008 1
] | 0.854 | 0.0 | 0.287 | 0.0 |
MP | Er2Zr2O7 | data_[Er4Zr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.5065]
_cell_length_b [3.5996]
_cell_length_c [10.5940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Er2Zr2O7]
_chemical_formula_sum '[Er4 Zr4 O14]'
_cell_volume [286.2522]
_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
[
Er Er0 2 0.0000 0.5000 0.5000 1
Er Er1 2 0.2500 0.0000 0.2262 1
Zr Zr2 2 0.0000 0.5000 0.0000 1
Zr Zr3 2 0.2500 0.0000 0.7541 1
O O4 4 0.0176 0.0000 0.8799 1
O O5 4 0.0440 0.0000 0.3713 1
O O6 2 0.2500 0.5000 0.1130 1
O O7 2 0.2500 0.5000 0.6187 1
O O8 2 0.2500 0.5000 0.8673 1
] | 3.062 | 0.156 | 0.5531 | 0.1299 |
MP | DyTlTe2 | data_[Dy3Tl3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4471]
_cell_length_b [4.4471]
_cell_length_c [24.7275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyTlTe2]
_chemical_formula_sum '[Dy3 Tl3 Te6]'
_cell_volume [423.5131]
_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
[
Dy Dy0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
Te Te2 6 0.0000 0.0000 0.2624 1
] | 0.716 | 0.0 | 0.2579 | 0.0 |
MP | Li3Fe2(SiO4)2 | data_[Li6Fe4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1701]
_cell_length_b [6.6150]
_cell_length_c [10.5660]
_cell_angle_alpha [90.0794]
_cell_angle_beta [90.5539]
_cell_angle_gamma [90.2251]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe2(SiO4)2]
_chemical_formula_sum '[Li6 Fe4 Si4 O16]'
_cell_volume [361.3370]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2422 0.0003 0.1571 1
Li Li1 1 0.2439 0.5028 0.6599 1
Li Li2 1 0.3589 0.7453 0.4213 1
Li Li3 1 0.3646 0.7528 0.9120 1
Li Li4 1 0.7651 0.0029 0.8394 1
Li Li5 1 0.7657 0.4981 0.3453 1
Fe Fe6 1 0.2444 0.4863 0.1635 1
Fe Fe7 1 0.2536 0.0096 0.6679 1
Fe Fe8 1 0.7539 0.0091 0.3322 1
Fe Fe9 1 0.7655 0.4802 0.8211 1
Si Si10 1 0.2516 0.2510 0.9112 1
Si Si11 1 0.2545 0.2516 0.4131 1
Si Si12 1 0.7458 0.7593 0.5923 1
Si Si13 1 0.7477 0.7411 0.0915 1
O O14 1 0.3105 0.2553 0.0678 1
O O15 1 0.3125 0.2617 0.5613 1
O O16 1 0.3642 0.4630 0.8480 1
O O17 1 0.3675 0.4578 0.3382 1
O O18 1 0.3804 0.0429 0.8533 1
O O19 1 0.3824 0.0459 0.3427 1
O O20 1 0.4247 0.7553 0.6020 1
O O21 1 0.4256 0.7292 0.1137 1
O O22 1 0.7925 0.7686 0.4322 1
O O23 1 0.7945 0.7432 0.9404 1
O O24 1 0.8566 0.9455 0.1655 1
O O25 1 0.8681 0.9552 0.6615 1
O O26 1 0.8686 0.5511 0.6470 1
O O27 1 0.8869 0.5507 0.1674 1
O O28 1 0.9408 0.2423 0.8868 1
O O29 1 0.9436 0.2419 0.3744 1
] | 0.951 | 0.059 | 0.3058 | 0.0618 |
MP | SrCaO2 | data_[Sr1Ca1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5661]
_cell_length_b [3.5661]
_cell_length_c [5.0403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrCaO2]
_chemical_formula_sum '[Sr1 Ca1 O2]'
_cell_volume [64.0991]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.0000 1
Ca Ca1 1 0.0000 0.0000 0.5000 1
O O2 1 0.0000 0.0000 0.0000 1
O O3 1 0.5000 0.5000 0.5000 1
] | 3.32 | 0.049 | 0.5724 | 0.0535 |
MP | Ag3AuSe2 | data_[Ag24Au8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [10.1392]
_cell_length_b [10.1392]
_cell_length_c [10.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Ag3AuSe2]
_chemical_formula_sum '[Ag24 Au8 Se16]'
_cell_volume [1042.3588]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 24 0.0000 0.2500 0.3719 1
Au Au1 8 0.1250 0.1250 0.1250 1
Se Se2 16 0.0176 0.4824 0.5176 1
] | 0.023 | 0.0 | 0.0205 | 0.0 |
MP | ErBiPd | data_[Er4Bi4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8605]
_cell_length_b [6.8605]
_cell_length_c [6.8605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErBiPd]
_chemical_formula_sum '[Er4 Bi4 Pd4]'
_cell_volume [322.8946]
_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
[
Er Er0 4 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.2500 0.2500 0.7500 1
Pd Pd2 4 0.0000 0.0000 0.5000 1
] | 0.247 | 0.447 | 0.1261 | 0.2746 |
MP | Li2MnSi3O8 | data_[Li2Mn1Si3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0706]
_cell_length_b [6.3028]
_cell_length_c [6.4119]
_cell_angle_alpha [76.9267]
_cell_angle_beta [73.9360]
_cell_angle_gamma [73.1102]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnSi3O8]
_chemical_formula_sum '[Li2 Mn1 Si3 O8]'
_cell_volume [186.0375]
_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 0.2824 0.6440 0.1454 1
Li Li1 1 0.7774 0.3007 0.8911 1
Mn Mn2 1 0.6217 0.2751 0.3860 1
Si Si3 1 0.2945 0.1127 0.1769 1
Si Si4 1 0.3353 0.7638 0.5949 1
Si Si5 1 0.7235 0.8890 0.8068 1
O O6 1 0.0601 0.7662 0.8136 1
O O7 1 0.3129 0.0182 0.4426 1
O O8 1 0.3586 0.5843 0.4467 1
O O9 1 0.4219 0.3325 0.1124 1
O O10 1 0.5122 0.8928 0.0553 1
O O11 1 0.6152 0.7186 0.7018 1
O O12 1 0.7039 0.1425 0.6865 1
O O13 1 0.9803 0.1581 0.1414 1
] | 2.788 | 0.078 | 0.5309 | 0.0768 |
MP | Ni5Sb(PO4)6 | data_[Ni15Sb3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6529]
_cell_length_b [8.6529]
_cell_length_c [20.7310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ni5Sb(PO4)6]
_chemical_formula_sum '[Ni15 Sb3 P18 O72]'
_cell_volume [1344.2222]
_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
[
Ni Ni0 3 0.0000 0.0000 0.0053 1
Ni Ni1 3 0.0000 0.0000 0.1435 1
Ni Ni2 3 0.0000 0.0000 0.3577 1
Ni Ni3 3 0.0000 0.0000 0.4992 1
Ni Ni4 3 0.0000 0.0000 0.6411 1
Sb Sb5 3 0.0000 0.0000 0.8574 1
P P6 9 0.0055 0.7074 0.2498 1
P P7 9 0.0366 0.3682 0.4153 1
O O8 9 0.0043 0.7991 0.3115 1
O O9 9 0.0062 0.2013 0.8123 1
O O10 9 0.0126 0.8358 0.9242 1
O O11 9 0.0145 0.1817 0.4268 1
O O12 9 0.1326 0.6685 0.8546 1
O O13 9 0.1401 0.4647 0.3555 1
O O14 9 0.1666 0.4842 0.7417 1
O O15 9 0.1673 0.6788 0.2401 1
] | 0.013 | 0.08 | 0.013 | 0.0783 |
MP | Ti3Fe9O16 | data_[Ti6Fe18O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.6450]
_cell_length_b [12.1907]
_cell_length_c [6.1287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ti3Fe9O16]
_chemical_formula_sum '[Ti6 Fe18 O32]'
_cell_volume [645.9012]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0006 0.2479 0.0000 1
Ti Ti1 2 0.0000 0.5000 0.0000 1
Fe Fe2 8 0.2486 0.8760 0.2493 1
Fe Fe3 4 0.1318 0.1276 0.5000 1
Fe Fe4 4 0.1341 0.6242 0.5000 1
Fe Fe5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0011 0.6220 0.2160 1
O O7 8 0.0066 0.1404 0.2393 1
O O8 4 0.2272 0.7482 0.0000 1
O O9 4 0.2292 0.2625 0.0000 1
O O10 4 0.2343 0.5021 0.0000 1
O O11 4 0.2359 0.9863 0.0000 1
] | 1.317 | 0.03 | 0.3673 | 0.0364 |
MP | La3TiCl5O4 | data_[La12Ti4Cl20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.9545]
_cell_length_b [4.0825]
_cell_length_c [14.8049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La3TiCl5O4]
_chemical_formula_sum '[La12 Ti4 Cl20 O16]'
_cell_volume [1024.7373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1205 0.7500 0.4193 1
La La1 4 0.1208 0.2500 0.0844 1
La La2 4 0.1300 0.7500 0.7608 1
Ti Ti3 4 0.2084 0.2500 0.5892 1
Cl Cl4 4 0.0164 0.7500 0.5964 1
Cl Cl5 4 0.0213 0.7500 0.2157 1
Cl Cl6 4 0.0545 0.7500 0.9435 1
Cl Cl7 4 0.1798 0.2500 0.2751 1
Cl Cl8 4 0.2020 0.2500 0.8992 1
O O9 4 0.1520 0.2500 0.4821 1
O O10 4 0.1546 0.2500 0.6983 1
O O11 4 0.1823 0.7500 0.0900 1
O O12 4 0.2084 0.7500 0.5914 1
] | 3.342 | 0.005 | 0.574 | 0.0088 |
MP | CoBP2HPbO9 | data_[Co2B2P4H2Pb2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2819]
_cell_length_b [7.8794]
_cell_length_c [8.4823]
_cell_angle_alpha [89.9625]
_cell_angle_beta [80.2227]
_cell_angle_gamma [87.6607]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoBP2HPbO9]
_chemical_formula_sum '[Co2 B2 P4 H2 Pb2 O18]'
_cell_volume [347.5923]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.2668 0.2015 0.8009 1
B B1 2 0.1161 0.2497 0.4568 1
P P2 2 0.1885 0.5702 0.3014 1
P P3 2 0.2288 0.0656 0.1777 1
H H4 2 0.4629 0.1496 0.5004 1
Pb Pb5 2 0.2795 0.6948 0.9110 1
O O6 2 0.0430 0.4357 0.7865 1
O O7 2 0.0511 0.1338 0.3353 1
O O8 2 0.1000 0.9074 0.1296 1
O O9 2 0.1317 0.7014 0.4440 1
O O10 2 0.2334 0.2133 0.0539 1
O O11 2 0.2572 0.3948 0.3740 1
O O12 2 0.2876 0.1702 0.5578 1
O O13 2 0.4333 0.6185 0.1872 1
O O14 2 0.4918 0.9710 0.7953 1
] | 3.324 | 0.031 | 0.5727 | 0.0374 |
MP | SbPH2F10 | data_[Sb4P4H8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5874]
_cell_length_b [11.2981]
_cell_length_c [13.7916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbPH2F10]
_chemical_formula_sum '[Sb4 P4 H8 F40]'
_cell_volume [861.2791]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.3469 0.7468 0.0253 1
P P1 4 0.0800 0.0608 0.7140 1
H H2 4 0.1955 0.1407 0.0144 1
H H3 4 0.2621 0.0929 0.3000 1
F F4 4 0.0482 0.1543 0.7985 1
F F5 4 0.0900 0.6349 0.4957 1
F F6 4 0.1280 0.6362 0.0655 1
F F7 4 0.2580 0.1056 0.2321 1
F F8 4 0.2651 0.1354 0.6602 1
F F9 4 0.2716 0.5225 0.2781 1
F F10 4 0.2972 0.7118 0.8904 1
F F11 4 0.3737 0.1303 0.0221 1
F F12 4 0.3892 0.1391 0.4488 1
F F13 4 0.4396 0.6750 0.6449 1
] | 1.919 | 0.17 | 0.4461 | 0.1384 |
MP | DyP5O14 | data_[Dy4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8214]
_cell_length_b [12.8950]
_cell_length_c [9.0438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyP5O14]
_chemical_formula_sum '[Dy4 P20 O56]'
_cell_volume [1028.7471]
_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
[
Dy Dy0 4 0.0206 0.7500 0.0605 1
P P1 8 0.0052 0.0834 0.2987 1
P P2 8 0.2458 0.0665 0.7748 1
P P3 4 0.0681 0.2500 0.5119 1
O O4 8 0.0029 0.1366 0.1540 1
O O5 8 0.0275 0.6537 0.5621 1
O O6 8 0.1175 0.0040 0.6797 1
O O7 8 0.1547 0.6173 0.1633 1
O O8 8 0.1607 0.0306 0.3454 1
O O9 8 0.1732 0.1250 0.8975 1
O O10 4 0.0319 0.2500 0.6719 1
O O11 4 0.2260 0.2500 0.4524 1
] | 5.435 | 0.009 | 0.6941 | 0.014 |
MP | Ba2CrO4 | data_[Ba8Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7348]
_cell_length_b [6.0051]
_cell_length_c [10.7126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2CrO4]
_chemical_formula_sum '[Ba8 Cr4 O16]'
_cell_volume [497.5807]
_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 0.0047 0.7500 0.3038 1
Ba Ba1 4 0.1508 0.2500 0.0707 1
Cr Cr2 4 0.2184 0.2500 0.4215 1
O O3 8 0.1912 0.5035 0.8522 1
O O4 4 0.0115 0.7500 0.5787 1
O O5 4 0.1884 0.7500 0.0784 1
] | 1.909 | 0.0 | 0.4449 | 0.0 |
MP | LiGaSi | data_[Li4Ga4Si4]
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
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8867]
_cell_length_b [5.8867]
_cell_length_c [5.8867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiGaSi]
_chemical_formula_sum '[Li4 Ga4 Si4]'
_cell_volume [203.9905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.2500 0.2500 0.7500 1
Si Si2 4 0.0000 0.0000 0.5000 1
] | 0.189 | 0.075 | 0.1038 | 0.0745 |
MP | Rb3AgSn3Se8 | data_[Rb6Ag2Sn6Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [8.6154]
_cell_length_b [8.6154]
_cell_length_c [13.7380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [Rb3AgSn3Se8]
_chemical_formula_sum '[Rb6 Ag2 Sn6 Se16]'
_cell_volume [1019.7026]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.2222 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
Sn Sn3 4 0.0000 0.5000 0.2583 1
Sn Sn4 2 0.0000 0.5000 0.0000 1
Se Se5 8 0.1588 0.3412 0.1244 1
Se Se6 8 0.1713 0.3287 0.6393 1
] | 1.367 | 0.0 | 0.3747 | 0.0 |
MP | GdYV2O8 | data_[Gd2Y2V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.2655]
_cell_length_b [7.2655]
_cell_length_c [6.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [GdYV2O8]
_chemical_formula_sum '[Gd2 Y2 V4 O16]'
_cell_volume [336.8924]
_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
[
Gd Gd0 2 0.0000 0.5000 0.7500 1
Y Y1 2 0.0000 0.0000 0.0000 1
V V2 2 0.0000 0.0000 0.5000 1
V V3 2 0.0000 0.5000 0.2500 1
O O4 8 0.0000 0.1825 0.6769 1
O O5 8 0.0000 0.3154 0.0766 1
] | 2.963 | 0.001 | 0.5453 | 0.0024 |
MP | Li4Mn(TeO4)3 | data_[Li4Mn1Te3O12]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.0263]
_cell_length_b [8.8174]
_cell_length_c [5.1673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li4Mn(TeO4)3]
_chemical_formula_sum '[Li4 Mn1 Te3 O12]'
_cell_volume [228.6619]
_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 0.0000 0.1804 0.0000 1
Li Li1 1 0.0000 0.8662 0.5000 1
Li Li2 1 0.5000 0.2965 0.0000 1
Li Li3 1 0.5000 0.6919 0.5000 1
Mn Mn4 1 0.5000 0.1022 0.5000 1
Te Te5 1 0.0000 0.3945 0.5000 1
Te Te6 1 0.0000 0.5989 0.0000 1
Te Te7 1 0.5000 0.9257 0.0000 1
O O8 2 0.2029 0.4177 0.8327 1
O O9 2 0.2155 0.5577 0.3527 1
O O10 2 0.2409 0.2498 0.3475 1
O O11 2 0.2814 0.7774 0.8158 1
O O12 2 0.2884 0.9468 0.3078 1
O O13 2 0.3057 0.0931 0.8119 1
] | 0.384 | 0.045 | 0.1718 | 0.0501 |
MP | Na3Sr2Ti3(Si2O9)2 | data_[Na6Sr4Ti6Si8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.8674]
_cell_length_b [7.1629]
_cell_length_c [5.4326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Sr2Ti3(Si2O9)2]
_chemical_formula_sum '[Na6 Sr4 Ti6 Si8 O36]'
_cell_volume [767.5322]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2419 0.5000 1
Na Na1 2 0.0000 0.5000 0.0000 1
Sr Sr2 4 0.2164 0.0000 0.7392 1
Ti Ti3 4 0.1491 0.5000 0.7056 1
Ti Ti4 2 0.0000 0.0000 0.0000 1
Si Si5 8 0.1422 0.2162 0.2012 1
O O6 8 0.0604 0.2091 0.1702 1
O O7 8 0.1751 0.3091 0.4655 1
O O8 8 0.1767 0.3109 0.9714 1
O O9 4 0.0560 0.0000 0.7521 1
O O10 4 0.0637 0.5000 0.6733 1
O O11 4 0.1758 0.0000 0.2188 1
] | 0.091 | 0.044 | 0.0599 | 0.0492 |
MP | BaBiClO2 | data_[Ba4Bi4Cl4O8]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9940]
_cell_length_b [13.3918]
_cell_length_c [5.7839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaBiClO2]
_chemical_formula_sum '[Ba4 Bi4 Cl4 O8]'
_cell_volume [464.2814]
_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 0.3826 0.2500 1
Bi Bi1 4 0.0000 0.0741 0.2500 1
Cl Cl2 4 0.0000 0.2541 0.7500 1
O O3 8 0.2276 0.0000 0.0000 1
] | 3.177 | 0.0 | 0.5619 | 0.0 |
MP | Ba2TaBiO6 | data_[Ba4Ta2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5738]
_cell_length_b [6.1067]
_cell_length_c [6.1669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2TaBiO6]
_chemical_formula_sum '[Ba4 Ta2 Bi2 O12]'
_cell_volume [325.0777]
_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 0.2491 0.0000 0.2449 1
Ta Ta1 2 0.0000 0.5000 0.0000 1
Bi Bi2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0329 0.2677 0.8053 1
O O4 4 0.2291 0.5000 0.2894 1
] | 2.536 | 0.0 | 0.5089 | 0.0 |
MP | Na3Mn2P2(CO7)2 | data_[Na6Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
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 [P1]
_cell_length_a [8.3738]
_cell_length_b [8.4275]
_cell_length_c [9.0111]
_cell_angle_alpha [91.0531]
_cell_angle_beta [91.0659]
_cell_angle_gamma [103.2892]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Mn2P2(CO7)2]
_chemical_formula_sum '[Na6 Mn4 P4 C4 O28]'
_cell_volume [618.6174]
_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 1 0.3737 0.8746 0.7657 1
Na Na1 1 0.3832 0.3826 0.2346 1
Na Na2 1 0.6158 0.1247 0.2420 1
Na Na3 1 0.6191 0.6291 0.7579 1
Na Na4 1 0.8867 0.3492 0.7553 1
Na Na5 1 0.8943 0.8572 0.2448 1
Mn Mn6 1 0.0171 0.7696 0.6491 1
Mn Mn7 1 0.4716 0.7356 0.3424 1
Mn Mn8 1 0.5113 0.2708 0.6556 1
Mn Mn9 1 0.9832 0.2367 0.3535 1
P P10 1 0.2323 0.4911 0.5712 1
P P11 1 0.2633 0.0263 0.4260 1
P P12 1 0.7324 0.9779 0.5741 1
P P13 1 0.7698 0.5108 0.4277 1
C C14 1 0.0078 0.2579 0.0836 1
C C15 1 0.4912 0.2422 0.9233 1
C C16 1 0.5124 0.7584 0.0757 1
C C17 1 0.9915 0.7365 0.9183 1
O O18 1 0.0221 0.2710 0.9487 1
O O19 1 0.0822 0.3445 0.5345 1
O O20 1 0.1018 0.8488 0.8538 1
O O21 1 0.1037 0.3531 0.1839 1
O O22 1 0.1271 0.0871 0.3375 1
O O23 1 0.1718 0.6223 0.6656 1
O O24 1 0.1940 0.9414 0.5699 1
O O25 1 0.3053 0.5570 0.4226 1
O O26 1 0.3324 0.9177 0.3207 1
O O27 1 0.3589 0.4387 0.6717 1
O O28 1 0.3945 0.1455 0.8271 1
O O29 1 0.3996 0.6475 0.1379 1
O O30 1 0.4053 0.1781 0.4685 1
O O31 1 0.4828 0.2313 0.0604 1
O O32 1 0.5278 0.7746 0.9392 1
O O33 1 0.5814 0.8350 0.5319 1
O O34 1 0.6016 0.3553 0.8562 1
O O35 1 0.6084 0.8538 0.1763 1
O O36 1 0.6458 0.5645 0.3262 1
O O37 1 0.6770 0.1055 0.6707 1
O O38 1 0.6971 0.4421 0.5774 1
O O39 1 0.8081 0.0519 0.4264 1
O O40 1 0.8287 0.3738 0.3395 1
O O41 1 0.8567 0.9076 0.6673 1
O O42 1 0.8952 0.1474 0.1504 1
O O43 1 0.8972 0.6395 0.8156 1
O O44 1 0.9153 0.6603 0.4667 1
O O45 1 0.9736 0.7213 0.0527 1
] | 0.532 | 0.005 | 0.2135 | 0.0088 |
MP | Li2Co3(SeO3)4 | data_[Li4Co6Se8O24]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2814]
_cell_length_b [9.3465]
_cell_length_c [7.8668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Co3(SeO3)4]
_chemical_formula_sum '[Li4 Co6 Se8 O24]'
_cell_volume [549.7733]
_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 0.0993 0.6391 0.9247 1
Co Co1 4 0.2965 0.5063 0.3286 1
Co Co2 2 0.0000 0.0000 0.0000 1
Se Se3 4 0.1759 0.1840 0.3747 1
Se Se4 4 0.4012 0.6725 0.7644 1
O O5 4 0.0323 0.6528 0.3154 1
O O6 4 0.1417 0.1037 0.5531 1
O O7 4 0.1649 0.1318 0.9215 1
O O8 4 0.2110 0.5818 0.7372 1
O O9 4 0.3218 0.6622 0.1633 1
O O10 4 0.4559 0.5994 0.5913 1
] | 2.64 | 0.0 | 0.5182 | 0.0 |
MP | Na2Ca(Ge3O7)2 | data_[Na4Ca2Ge12O28]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.2559]
_cell_length_b [8.2864]
_cell_length_c [4.9311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2Ca(Ge3O7)2]
_chemical_formula_sum '[Na4 Ca2 Ge12 O28]'
_cell_volume [582.5134]
_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 0.2116 0.7890 0.0000 1
Ca Ca1 2 0.0000 0.4213 0.0000 1
Ge Ge2 4 0.1232 0.1243 0.5020 1
Ge Ge3 4 0.1659 0.5003 0.5161 1
Ge Ge4 2 0.0000 0.7557 0.5000 1
Ge Ge5 2 0.0000 0.9970 0.0000 1
O O6 4 0.0444 0.1722 0.2323 1
O O7 4 0.0641 0.8492 0.2358 1
O O8 4 0.0742 0.6144 0.6808 1
O O9 4 0.1069 0.9807 0.7637 1
O O10 4 0.1479 0.3087 0.6829 1
O O11 4 0.1563 0.4964 0.1720 1
O O12 4 0.2302 0.0779 0.3276 1
] | 2.707 | 0.015 | 0.524 | 0.021 |
MP | Na2H10SO5 | data_[Na8H40S4O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.4840]
_cell_length_b [12.6355]
_cell_length_c [8.7098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2H10SO5]
_chemical_formula_sum '[Na8 H40 S4 O20]'
_cell_volume [713.5783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.0000 0.4567 0.2500 1
H H2 16 0.1700 0.3510 0.5210 1
H H3 16 0.1893 0.1840 0.6208 1
H H4 8 0.1230 0.1381 0.2500 1
S S5 4 0.0000 0.3101 0.7500 1
O O6 16 0.2386 0.6225 0.5736 1
O O7 4 0.0000 0.0920 0.2500 1
] | 3.354 | 0.001 | 0.5749 | 0.0024 |
MP | NaCa4Si8H16O28F | data_[Na2Ca8Si16H32O56F2]
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
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.9529]
_cell_length_b [8.9691]
_cell_length_c [16.0094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [NaCa4Si8H16O28F]
_chemical_formula_sum '[Na2 Ca8 Si16 H32 O56 F2]'
_cell_volume [1285.5467]
_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
Ca Ca1 4 0.1146 0.2458 0.0000 1
Ca Ca2 4 0.2483 0.3822 0.5000 1
Si Si3 8 0.0844 0.7709 0.1886 1
Si Si4 8 0.2309 0.0835 0.1887 1
H H5 8 0.0551 0.6868 0.4122 1
H H6 8 0.0692 0.2476 0.3539 1
H H7 8 0.1745 0.5534 0.0867 1
H H8 8 0.2296 0.4279 0.1470 1
O O9 8 0.0441 0.2600 0.4130 1
O O10 8 0.0885 0.1901 0.2156 1
O O11 8 0.1011 0.7309 0.0910 1
O O12 8 0.1316 0.6323 0.2497 1
O O13 8 0.1908 0.9121 0.2169 1
O O14 8 0.2216 0.4513 0.0874 1
O O15 8 0.2269 0.5981 0.4088 1
F F16 2 0.0000 0.0000 0.0000 1
] | 5.063 | 0.017 | 0.6763 | 0.0232 |
MP | Li2InCuCl6 | data_[Li8In4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.0182]
_cell_length_b [10.0182]
_cell_length_c [10.0182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2InCuCl6]
_chemical_formula_sum '[Li8 In4 Cu4 Cl24]'
_cell_volume [1005.4549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2542 1
] | 0.065 | 0.237 | 0.0462 | 0.1765 |
MP | Sr2CaTi3O9 | data_[Sr16Ca8Ti24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [7.8364]
_cell_length_b [23.5079]
_cell_length_c [7.8811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Sr2CaTi3O9]
_chemical_formula_sum '[Sr16 Ca8 Ti24 O72]'
_cell_volume [1451.8353]
_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
[
Sr Sr0 8 0.0000 0.1667 0.7500 1
Sr Sr1 4 0.0000 0.0000 0.2500 1
Sr Sr2 4 0.0000 0.0000 0.7499 1
Ca Ca3 8 0.0000 0.1666 0.2500 1
Ti Ti4 16 0.2498 0.0836 0.5000 1
Ti Ti5 8 0.2500 0.2500 0.5000 1
O O6 16 0.2223 0.3333 0.9987 1
O O7 16 0.2493 0.0836 0.2500 1
O O8 8 0.0000 0.0746 0.4998 1
O O9 8 0.0000 0.0927 0.0016 1
O O10 8 0.0000 0.2408 0.0014 1
O O11 8 0.2235 0.0000 0.9999 1
O O12 8 0.2500 0.2500 0.2500 1
] | 1.901 | 0.017 | 0.444 | 0.0232 |
MP | Gd13Ge6O31F | data_[Gd39Ge18O93F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [R3]
_cell_length_a [16.0917]
_cell_length_b [16.0917]
_cell_length_c [9.6679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Gd13Ge6O31F]
_chemical_formula_sum '[Gd39 Ge18 O93 F3]'
_cell_volume [2168.0305]
_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
[
Gd Gd0 9 0.0807 0.8285 0.9769 1
Gd Gd1 9 0.1427 0.0015 0.6721 1
Gd Gd2 9 0.1518 0.1517 0.3235 1
Gd Gd3 9 0.1590 0.4120 0.6863 1
Gd Gd4 3 0.0000 0.0000 0.9949 1
Ge Ge5 9 0.0201 0.2536 0.3197 1
Ge Ge6 9 0.0993 0.6860 0.3439 1
O O7 9 0.0059 0.7098 0.3018 1
O O8 9 0.0261 0.1456 0.9028 1
O O9 9 0.0450 0.3702 0.3609 1
O O10 9 0.0525 0.1928 0.4443 1
O O11 9 0.0572 0.5636 0.3869 1
O O12 9 0.0780 0.2419 0.1698 1
O O13 9 0.1478 0.1199 0.0969 1
O O14 9 0.1595 0.3899 0.9395 1
O O15 9 0.1679 0.7435 0.4932 1
O O16 9 0.1885 0.7230 0.2138 1
O O17 3 0.0000 0.0000 0.6846 1
F F18 3 0.0000 0.0000 0.2974 1
] | 0.616 | 0.004 | 0.2347 | 0.0073 |
MP | LiMn2(SO4)3 | data_[Li4Mn8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4722]
_cell_length_b [8.8087]
_cell_length_c [14.8962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMn2(SO4)3]
_chemical_formula_sum '[Li4 Mn8 S12 O48]'
_cell_volume [932.1241]
_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 0.0161 0.2147 0.3214 1
Mn Mn1 4 0.1444 0.5402 0.3920 1
Mn Mn2 4 0.3657 0.5374 0.1146 1
S S3 4 0.0398 0.1077 0.6478 1
S S4 4 0.2523 0.6209 0.6493 1
S S5 4 0.4548 0.2458 0.4944 1
O O6 4 0.0224 0.2430 0.1894 1
O O7 4 0.0918 0.5107 0.2312 1
O O8 4 0.1066 0.5930 0.6755 1
O O9 4 0.1405 0.5652 0.9491 1
O O10 4 0.1699 0.5913 0.5354 1
O O11 4 0.1921 0.1201 0.6264 1
O O12 4 0.2598 0.1919 0.9396 1
O O13 4 0.2882 0.7092 0.1707 1
O O14 4 0.4055 0.6366 0.4428 1
O O15 4 0.4209 0.5306 0.7171 1
O O16 4 0.4737 0.1868 0.4062 1
O O17 4 0.4804 0.1225 0.5693 1
] | 0.28 | 0.004 | 0.1379 | 0.0073 |
MP | Li4MnOF4 | data_[Li8Mn2O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.1041]
_cell_length_b [7.1041]
_cell_length_c [4.1131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Li4MnOF4]
_chemical_formula_sum '[Li8 Mn2 O2 F8]'
_cell_volume [207.5801]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0301 0.7030 0.5000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
O O2 2 0.0000 0.0000 0.5000 1
F F3 8 0.0418 0.6911 0.0000 1
] | 2.609 | 0.108 | 0.5154 | 0.0985 |
MP | NaCaAlSi2O7 | data_[Na4Ca4Al4Si8O28]
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
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [10.8863]
_cell_length_b [10.9174]
_cell_length_c [5.1082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [NaCaAlSi2O7]
_chemical_formula_sum '[Na4 Ca4 Al4 Si8 O28]'
_cell_volume [607.1065]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1586 0.5000 0.5149 1
Ca Ca1 4 0.0000 0.1645 0.4873 1
Al Al2 4 0.2500 0.2500 0.0008 1
Si Si3 4 0.0000 0.3572 0.0455 1
Si Si4 4 0.1417 0.0000 0.9540 1
O O5 8 0.1195 0.2912 0.1911 1
O O6 8 0.2035 0.1215 0.8139 1
O O7 4 0.0000 0.3464 0.7327 1
O O8 4 0.1348 0.0000 0.2675 1
O O9 2 0.0000 0.0000 0.8178 1
O O10 2 0.0000 0.5000 0.1569 1
] | 4.605 | 0.017 | 0.6526 | 0.0232 |
MP | Zn8B3H3O14 | data_[Zn24B9H9O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [8.2388]
_cell_length_b [8.2388]
_cell_length_c [17.8756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Zn8B3H3O14]
_chemical_formula_sum '[Zn24 B9 H9 O42]'
_cell_volume [1050.7879]
_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 18 0.0227 0.7922 0.7479 1
Zn Zn1 6 0.0000 0.0000 0.4082 1
B B2 9 0.0000 0.2981 0.5000 1
H H3 9 0.0000 0.8603 0.0000 1
O O4 18 0.0698 0.5003 0.1117 1
O O5 9 0.0000 0.4677 0.5000 1
O O6 9 0.0000 0.7431 0.0000 1
O O7 6 0.0000 0.0000 0.7035 1
] | 2.651 | 0.024 | 0.5192 | 0.0305 |
MP | KV2SbO8 | data_[K4V8Sb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.8904]
_cell_length_b [5.6432]
_cell_length_c [8.6568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KV2SbO8]
_chemical_formula_sum '[K4 V8 Sb4 O32]'
_cell_volume [727.4286]
_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 0.1189 0.7500 0.0502 1
V V1 4 0.0273 0.2500 0.2929 1
V V2 4 0.2160 0.7500 0.4915 1
Sb Sb3 4 0.1177 0.2500 0.6868 1
O O4 8 0.0360 0.0031 0.7753 1
O O5 8 0.2050 0.0096 0.6087 1
O O6 4 0.0454 0.2500 0.4927 1
O O7 4 0.1222 0.2500 0.1978 1
O O8 4 0.1350 0.7500 0.3649 1
O O9 4 0.1787 0.2500 0.8917 1
] | 2.81 | 0.0 | 0.5328 | 0.0 |
MP | VO2 | data_[V2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0241]
_cell_length_b [3.0672]
_cell_length_c [5.0480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VO2]
_chemical_formula_sum '[V2 O4]'
_cell_volume [74.0180]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
O O1 4 0.2383 0.5000 0.2011 1
] | 1.068 | 0.18 | 0.327 | 0.1444 |
MP | P4N3Cl11 | data_[P16N12Cl44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [15.2723]
_cell_length_b [11.5305]
_cell_length_c [15.2209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [P4N3Cl11]
_chemical_formula_sum '[P16 N12 Cl44]'
_cell_volume [2437.6278]
_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
[
P P0 4 0.1134 0.3038 0.1275 1
P P1 4 0.1986 0.0927 0.0836 1
P P2 4 0.3322 0.0917 0.9903 1
P P3 4 0.3667 0.2803 0.8772 1
N N4 4 0.1221 0.1796 0.0910 1
N N5 4 0.2505 0.1377 0.0194 1
N N6 4 0.3388 0.1580 0.9022 1
Cl Cl7 4 0.0267 0.3391 0.4180 1
Cl Cl8 4 0.1274 0.0560 0.5331 1
Cl Cl9 4 0.1717 0.4311 0.0794 1
Cl Cl10 4 0.1720 0.3198 0.2720 1
Cl Cl11 4 0.2556 0.3622 0.5015 1
Cl Cl12 4 0.2950 0.0481 0.2177 1
Cl Cl13 4 0.3154 0.0773 0.4572 1
Cl Cl14 4 0.3164 0.2968 0.7340 1
Cl Cl15 4 0.3173 0.4162 0.9253 1
Cl Cl16 4 0.4619 0.0976 0.1060 1
Cl Cl17 4 0.4907 0.3060 0.5732 1
] | 2.49 | 0.0 | 0.5046 | 0.0 |
MP | MgBe2Os | data_[Mg2Be4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Be 1.5700 1.0500 0.5900
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1506]
_cell_length_b [10.1019]
_cell_length_c [14.1803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgBe2Os]
_chemical_formula_sum '[Mg2 Be4 Os2]'
_cell_volume [1310.8155]
_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
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Be Be1 4 0.2278 0.5000 0.5000 1
Os Os2 2 0.0000 0.5000 0.5000 1
] | 0.376 | 2.934 | 0.1693 | 0.7832 |
MP | Rb4Nb2Si8O23 | data_[Rb4Nb2Si8O23]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9971]
_cell_length_b [7.9265]
_cell_length_c [11.1828]
_cell_angle_alpha [76.3475]
_cell_angle_beta [89.1679]
_cell_angle_gamma [71.5755]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4Nb2Si8O23]
_chemical_formula_sum '[Rb4 Nb2 Si8 O23]'
_cell_volume [570.5856]
_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
[
Rb Rb0 2 0.2897 0.7798 0.9901 1
Rb Rb1 2 0.3181 0.7193 0.6445 1
Nb Nb2 2 0.2140 0.2587 0.1832 1
Si Si3 2 0.0515 0.8674 0.2856 1
Si Si4 2 0.1567 0.2984 0.4991 1
Si Si5 2 0.1670 0.3275 0.8692 1
Si Si6 2 0.4980 0.8059 0.3008 1
O O7 2 0.0190 0.0758 0.2172 1
O O8 2 0.0277 0.2403 0.8015 1
O O9 2 0.0565 0.5443 0.8583 1
O O10 2 0.0676 0.1445 0.5852 1
O O11 2 0.1829 0.2681 0.3631 1
O O12 2 0.2204 0.2087 0.0107 1
O O13 2 0.2921 0.7495 0.3253 1
O O14 2 0.3745 0.3991 0.1477 1
O O15 2 0.3762 0.3123 0.7944 1
O O16 2 0.3769 0.2754 0.5631 1
O O17 2 0.4556 0.0221 0.2454 1
O O18 1 0.0000 0.5000 0.5000 1
] | 3.715 | 0.0 | 0.5997 | 0.0 |
MP | BiI4 | data_[Bi4I16]
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 [Imma]
_cell_length_a [8.7069]
_cell_length_b [9.0991]
_cell_length_c [13.4736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [BiI4]
_chemical_formula_sum '[Bi4 I16]'
_cell_volume [1067.4451]
_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 0.2500 0.2500 0.2500 1
I I1 8 0.0000 0.0077 0.2802 1
I I2 8 0.1864 0.2500 0.0227 1
] | 0.471 | 0.048 | 0.1971 | 0.0526 |
MP | Fe2P4Pb3O16 | data_[Fe4P8Pb6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
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 [9.1349]
_cell_length_b [9.1939]
_cell_length_c [9.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2P4Pb3O16]
_chemical_formula_sum '[Fe4 P8 Pb6 O32]'
_cell_volume [708.6813]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2460 0.1335 0.7422 1
P P1 4 0.0203 0.1386 0.3444 1
P P2 4 0.4259 0.0889 0.1392 1
Pb Pb3 4 0.3022 0.7066 0.0322 1
Pb Pb4 2 0.0000 0.0000 0.0000 1
O O5 4 0.0784 0.5040 0.2523 1
O O6 4 0.0892 0.2059 0.2346 1
O O7 4 0.0954 0.7483 0.1305 1
O O8 4 0.1615 0.0918 0.5060 1
O O9 4 0.3150 0.5429 0.6261 1
O O10 4 0.3885 0.5481 0.2600 1
O O11 4 0.3930 0.1500 0.9764 1
O O12 4 0.4055 0.2136 0.2407 1
] | 2.414 | 0.0 | 0.4975 | 0.0 |
MP | TiHgO3 | data_[Ti6Hg6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.4465]
_cell_length_b [5.4465]
_cell_length_c [13.8197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [TiHgO3]
_chemical_formula_sum '[Ti6 Hg6 O18]'
_cell_volume [355.0330]
_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
[
Ti Ti0 6 0.0000 0.0000 0.0000 1
Hg Hg1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.4180 0.7500 1
] | 1.094 | 0.108 | 0.3315 | 0.0985 |
MP | Mg2V2(SiO4)3 | data_[Mg16V16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.7203]
_cell_length_b [11.7203]
_cell_length_c [11.9024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Mg2V2(SiO4)3]
_chemical_formula_sum '[Mg16 V16 Si24 O96]'
_cell_volume [1634.9711]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 16 0.1206 0.2500 0.8750 1
V V1 16 0.0000 0.2500 0.1250 1
Si Si2 16 0.1242 0.2500 0.3750 1
Si Si3 8 0.0000 0.0000 0.0000 1
O O4 32 0.0327 0.2059 0.2798 1
O O5 32 0.0542 0.6000 0.6675 1
O O6 32 0.1569 0.7819 0.5756 1
] | 1.753 | 0.112 | 0.4264 | 0.1012 |
MP | ZrTlCdF7 | data_[Zr4Tl4Cd4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.9436]
_cell_length_b [11.3282]
_cell_length_c [8.6513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrTlCdF7]
_chemical_formula_sum '[Zr4 Tl4 Cd4 F28]'
_cell_volume [680.5057]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.1913 0.2500 1
Tl Tl1 4 0.0000 0.5000 0.0000 1
Cd Cd2 4 0.0000 0.1920 0.7500 1
F F3 8 0.0000 0.2009 0.0137 1
F F4 8 0.1767 0.3466 0.2500 1
F F5 8 0.2044 0.3594 0.7500 1
F F6 4 0.0000 0.0094 0.2500 1
] | 4.972 | 0.0 | 0.6717 | 0.0 |
MP | CeZr3O8 | data_[Ce1Zr3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3276]
_cell_length_b [5.3531]
_cell_length_c [5.5022]
_cell_angle_alpha [89.6633]
_cell_angle_beta [80.9796]
_cell_angle_gamma [89.4121]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeZr3O8]
_chemical_formula_sum '[Ce1 Zr3 O8]'
_cell_volume [154.9678]
_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
[
Ce Ce0 1 0.7309 0.5328 0.7082 1
Zr Zr1 1 0.2745 0.0352 0.7961 1
Zr Zr2 1 0.2771 0.4513 0.2831 1
Zr Zr3 1 0.7222 0.9579 0.2122 1
O O4 1 0.0508 0.1901 0.1446 1
O O5 1 0.0882 0.3211 0.6372 1
O O6 1 0.4453 0.7638 0.5226 1
O O7 1 0.4489 0.7446 0.0349 1
O O8 1 0.5309 0.2420 0.9867 1
O O9 1 0.5500 0.2389 0.4698 1
O O10 1 0.9375 0.8393 0.8600 1
O O11 1 0.9438 0.6830 0.3447 1
] | 2.132 | 0.042 | 0.4694 | 0.0474 |
MP | Li8MgCo13O28 | data_[Li8Mg1Co13O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P1]
_cell_length_a [7.7072]
_cell_length_b [8.2979]
_cell_length_c [8.7875]
_cell_angle_alpha [102.4923]
_cell_angle_beta [104.3188]
_cell_angle_gamma [104.7790]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8MgCo13O28]
_chemical_formula_sum '[Li8 Mg1 Co13 O28]'
_cell_volume [502.5586]
_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 0.0642 0.7074 0.7880 1
Li Li1 1 0.1442 0.9268 0.5738 1
Li Li2 1 0.2209 0.1509 0.3532 1
Li Li3 1 0.3576 0.5678 0.9286 1
Li Li4 1 0.5128 0.0044 0.4947 1
Li Li5 1 0.6418 0.4271 0.0746 1
Li Li6 1 0.7713 0.8512 0.6434 1
Li Li7 1 0.9280 0.2866 0.2177 1
Mg Mg8 1 0.4996 0.5006 0.5015 1
Co Co9 1 0.0084 0.0034 0.0017 1
Co Co10 1 0.0668 0.2178 0.7893 1
Co Co11 1 0.1403 0.4274 0.5717 1
Co Co12 1 0.2168 0.6383 0.3523 1
Co Co13 1 0.2891 0.8598 0.1423 1
Co Co14 1 0.3598 0.0758 0.9360 1
Co Co15 1 0.4235 0.2813 0.7142 1
Co Co16 1 0.5767 0.7166 0.2865 1
Co Co17 1 0.6431 0.9260 0.0665 1
Co Co18 1 0.7070 0.1379 0.8530 1
Co Co19 1 0.7823 0.3568 0.6388 1
Co Co20 1 0.8591 0.5770 0.4303 1
Co Co21 1 0.9301 0.7853 0.2142 1
O O22 1 0.0286 0.7864 0.0160 1
O O23 1 0.0597 0.4483 0.7607 1
O O24 1 0.0739 0.9741 0.8031 1
O O25 1 0.1224 0.6534 0.5548 1
O O26 1 0.1583 0.2001 0.5918 1
O O27 1 0.2012 0.8790 0.3320 1
O O28 1 0.2082 0.4036 0.3814 1
O O29 1 0.2866 0.0845 0.1378 1
O O30 1 0.3107 0.6394 0.1565 1
O O31 1 0.3548 0.3052 0.9074 1
O O32 1 0.3596 0.8372 0.9528 1
O O33 1 0.3971 0.4984 0.7012 1
O O34 1 0.4224 0.0553 0.7191 1
O O35 1 0.4899 0.7393 0.4681 1
O O36 1 0.5062 0.2609 0.5294 1
O O37 1 0.5520 0.9337 0.2631 1
O O38 1 0.6033 0.5022 0.3020 1
O O39 1 0.6427 0.1678 0.0485 1
O O40 1 0.6617 0.6964 0.1015 1
O O41 1 0.6876 0.3560 0.8409 1
O O42 1 0.7139 0.9174 0.8669 1
O O43 1 0.7841 0.1140 0.6654 1
O O44 1 0.7889 0.5963 0.6183 1
O O45 1 0.8425 0.8009 0.4192 1
O O46 1 0.8801 0.3553 0.4451 1
O O47 1 0.9269 0.0153 0.1890 1
O O48 1 0.9374 0.5590 0.2387 1
O O49 1 0.9990 0.2227 0.9887 1
] | 1.07 | 0.065 | 0.3273 | 0.0667 |
MP | B3C3N7 | data_[B24C24N56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.2132]
_cell_length_b [14.4708]
_cell_length_c [17.8523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [B3C3N7]
_chemical_formula_sum '[B24 C24 N56]'
_cell_volume [2121.7736]
_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
[
B B0 4 0.0033 0.8607 0.1742 1
B B1 4 0.0133 0.8848 0.5742 1
B B2 4 0.0663 0.9041 0.7184 1
B B3 4 0.1038 0.4913 0.6991 1
B B4 4 0.1157 0.3687 0.6459 1
B B5 4 0.1571 0.3493 0.8030 1
C C6 4 0.0704 0.9239 0.4381 1
C C7 4 0.1055 0.5093 0.5566 1
C C8 4 0.1174 0.7518 0.2778 1
C C9 4 0.1855 0.0050 0.2102 1
C C10 4 0.2003 0.7600 0.1099 1
C C11 4 0.2278 0.5959 0.7874 1
N N12 4 0.0190 0.3770 0.8499 1
N N13 4 0.0267 0.8009 0.2444 1
N N14 4 0.0504 0.8964 0.5060 1
N N15 4 0.0827 0.8098 0.1075 1
N N16 4 0.0862 0.3893 0.7294 1
N N17 4 0.0875 0.4643 0.6212 1
N N18 4 0.0882 0.9532 0.1847 1
N N19 4 0.0885 0.9498 0.3760 1
N N20 4 0.1204 0.5487 0.4997 1
N N21 4 0.1334 0.5737 0.7357 1
N N22 4 0.1803 0.3787 0.3354 1
N N23 4 0.1818 0.2931 0.6105 1
N N24 4 0.2088 0.7040 0.3182 1
N N25 4 0.2127 0.9412 0.7387 1
] | 3.598 | 0.393 | 0.5919 | 0.2517 |
MP | Na4Al4H10O13 | data_[Na8Al8H20O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [10.5889]
_cell_length_b [10.5889]
_cell_length_c [5.3725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Na4Al4H10O13]
_chemical_formula_sum '[Na8 Al8 H20 O26]'
_cell_volume [602.3899]
_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 0.1003 0.3997 0.0932 1
Na Na1 4 0.1976 0.6976 0.8261 1
Al Al2 8 0.0949 0.1893 0.6022 1
H H3 8 0.0160 0.1615 0.0143 1
H H4 8 0.0855 0.6891 0.3198 1
H H5 4 0.0540 0.4460 0.6129 1
O O6 8 0.0628 0.8102 0.5010 1
O O7 8 0.0956 0.1898 0.9393 1
O O8 4 0.1153 0.6153 0.2136 1
O O9 4 0.1685 0.3315 0.5017 1
O O10 2 0.0000 0.5000 0.7226 1
] | 4.492 | 0.01 | 0.6464 | 0.0152 |
MP | K3Mo3C3(Se2N)2 | data_[K12Mo12C12Se16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.7330]
_cell_length_b [11.7330]
_cell_length_c [9.6254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [K3Mo3C3(Se2N)2]
_chemical_formula_sum '[K12 Mo12 C12 Se16 N8]'
_cell_volume [1325.0626]
_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 0.1299 0.7786 0.0000 1
K K1 4 0.0000 0.5000 0.2500 1
Mo Mo2 8 0.0536 0.8451 0.5000 1
Mo Mo3 4 0.0000 0.0000 0.2965 1
Se Se4 16 0.0959 0.2000 0.3103 1
C C5 8 0.1057 0.6677 0.5000 1
C C6 4 0.0000 0.0000 0.0656 1
N N7 8 0.0702 0.3689 0.0000 1
] | 0.096 | 0.11 | 0.0624 | 0.0999 |
MP | Na2Pd3O4 | data_[Na4Pd6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.1036]
_cell_length_b [5.5349]
_cell_length_c [13.4092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na2Pd3O4]
_chemical_formula_sum '[Na4 Pd6 O8]'
_cell_volume [230.3454]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.2019 1
Pd Pd1 4 0.0000 0.0000 0.1058 1
Pd Pd2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2538 0.6154 1
] | 0.421 | 0.0 | 0.1828 | 0.0 |
MP | KHCO3 | data_[K4H4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
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 [3.7714]
_cell_length_b [5.7198]
_cell_length_c [15.1796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KHCO3]
_chemical_formula_sum '[K4 H4 C4 O12]'
_cell_volume [318.5863]
_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 0.0360 0.0229 0.1648 1
H H1 4 0.4851 0.6893 0.0132 1
C C2 4 0.3849 0.5145 0.1186 1
O O3 4 0.2922 0.5331 0.1931 1
O O4 4 0.4301 0.7187 0.0761 1
O O5 4 0.4391 0.1794 0.5811 1
] | 4.981 | 0.0 | 0.6722 | 0.0 |
MP | Hg15(As2Cl3)4 | data_[Hg30As16Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5337]
_cell_length_b [12.5345]
_cell_length_c [12.5358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg15(As2Cl3)4]
_chemical_formula_sum '[Hg30 As16 Cl24]'
_cell_volume [1969.4165]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0268 0.7097 0.7814 1
Hg Hg1 4 0.2102 0.2187 0.4734 1
Hg Hg2 4 0.2189 0.5266 0.2099 1
Hg Hg3 4 0.2814 0.0265 0.2100 1
Hg Hg4 4 0.2902 0.7189 0.4735 1
Hg Hg5 4 0.4738 0.2102 0.7810 1
Hg Hg6 2 0.0000 0.0000 0.0000 1
Hg Hg7 2 0.0000 0.0000 0.5000 1
Hg Hg8 2 0.5000 0.0000 0.5000 1
As As9 4 0.1678 0.1678 0.6677 1
As As10 4 0.2192 0.7191 0.2809 1
As As11 4 0.2814 0.2187 0.2812 1
As As12 4 0.3326 0.6674 0.6675 1
Cl Cl13 4 0.0348 0.7119 0.5418 1
Cl Cl14 4 0.0417 0.0349 0.2119 1
Cl Cl15 4 0.2137 0.0415 0.9655 1
Cl Cl16 4 0.2883 0.5418 0.9654 1
Cl Cl17 4 0.4583 0.5343 0.2135 1
Cl Cl18 4 0.4656 0.2135 0.5416 1
] | 1.308 | 0.01 | 0.3659 | 0.0152 |
MP | NaMnH6C3S3(NO)3 | data_[Na2Mn2H12C6S6N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [P-3]
_cell_length_a [10.2483]
_cell_length_b [10.2483]
_cell_length_c [6.7254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [NaMnH6C3S3(NO)3]
_chemical_formula_sum '[Na2 Mn2 H12 C6 S6 N6 O6]'
_cell_volume [611.7153]
_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 1 0.0000 0.0000 0.0000 1
Na Na1 1 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.3333 0.6667 0.9758 1
H H3 6 0.0739 0.8113 0.7486 1
H H4 6 0.1018 0.2849 0.2383 1
C C5 6 0.0229 0.6028 0.2059 1
S S6 6 0.1427 0.4634 0.6918 1
N N7 6 0.1438 0.6524 0.1333 1
O O8 6 0.0183 0.1812 0.2452 1
] | 2.779 | 0.119 | 0.5302 | 0.106 |
MP | NaC2NO3 | data_[Na4C8N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [P2_1/c]
_cell_length_a [3.5879]
_cell_length_b [5.3987]
_cell_length_c [21.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaC2NO3]
_chemical_formula_sum '[Na4 C8 N4 O12]'
_cell_volume [416.1694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3091 0.7010 0.7977 1
C C1 4 0.1138 0.7093 0.6607 1
C C2 4 0.2392 0.0029 0.9236 1
N N3 4 0.0840 0.1882 0.9008 1
O O4 4 0.1862 0.5744 0.1800 1
O O5 4 0.1937 0.5096 0.6905 1
O O6 4 0.4019 0.6674 0.4476 1
] | 4.444 | 0.054 | 0.6437 | 0.0577 |
MP | Pr4Ag2Se7 | data_[Pr8Ag4Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.5642]
_cell_length_b [12.3888]
_cell_length_c [7.8846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Pr4Ag2Se7]
_chemical_formula_sum '[Pr8 Ag4 Se14]'
_cell_volume [699.0187]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.1761 0.2045 0.7987 1
Pr Pr1 2 0.4835 0.3723 0.2482 1
Pr Pr2 2 0.5569 0.0622 0.4467 1
Pr Pr3 2 0.9863 0.1487 0.2396 1
Ag Ag4 2 0.0930 0.4421 0.4486 1
Ag Ag5 2 0.6902 0.3151 0.8190 1
Se Se6 2 0.0428 0.3489 0.0473 1
Se Se7 2 0.2385 0.0040 0.6125 1
Se Se8 2 0.3417 0.2528 0.4927 1
Se Se9 2 0.3979 0.4221 0.8639 1
Se Se10 2 0.5644 0.1692 0.0823 1
Se Se11 2 0.8294 0.0680 0.8194 1
Se Se12 2 0.8494 0.2899 0.4970 1
] | 1.498 | 0.089 | 0.3934 | 0.0849 |
MP | NaSi5N7 | data_[Na8Si40N56]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.6648]
_cell_length_b [20.9090]
_cell_length_c [4.9079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaSi5N7]
_chemical_formula_sum '[Na8 Si40 N56]'
_cell_volume [1197.0367]
_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 0.1459 0.8108 0.4456 1
Na Na1 4 0.2158 0.0076 0.9364 1
Si Si2 4 0.0098 0.4572 0.4682 1
Si Si3 4 0.0341 0.8901 0.9593 1
Si Si4 4 0.0601 0.9693 0.4596 1
Si Si5 4 0.0797 0.2998 0.9714 1
Si Si6 4 0.1031 0.1499 0.9708 1
Si Si7 4 0.1410 0.2220 0.4697 1
Si Si8 4 0.1549 0.6508 0.2218 1
Si Si9 4 0.1555 0.6502 0.7253 1
Si Si10 4 0.1690 0.4372 0.9544 1
Si Si11 4 0.1978 0.3605 0.4564 1
N N12 4 0.0063 0.1003 0.8068 1
N N13 4 0.0157 0.9662 0.8064 1
N N14 4 0.0504 0.4780 0.7996 1
N N15 4 0.0662 0.1621 0.3054 1
N N16 4 0.0663 0.6819 0.4746 1
N N17 4 0.0946 0.6023 0.9765 1
N N18 4 0.0987 0.2257 0.8085 1
N N19 4 0.1276 0.2940 0.3049 1
N N20 4 0.1308 0.4281 0.3019 1
N N21 4 0.1582 0.3590 0.8049 1
N N22 4 0.1623 0.8578 0.9074 1
N N23 4 0.2029 0.9720 0.4102 1
N N24 4 0.2157 0.6990 0.9736 1
N N25 4 0.2477 0.1238 0.9701 1
] | 3.638 | 0.028 | 0.5946 | 0.0345 |
MP | Sn(PO3)2 | data_[Sn8P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3360]
_cell_length_b [8.0294]
_cell_length_c [17.5294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn(PO3)2]
_chemical_formula_sum '[Sn8 P16 O48]'
_cell_volume [1032.3015]
_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
[
Sn Sn0 4 0.0292 0.6273 0.3978 1
Sn Sn1 4 0.4800 0.1407 0.1746 1
P P2 4 0.1286 0.5135 0.1935 1
P P3 4 0.2444 0.7111 0.5897 1
P P4 4 0.2684 0.0144 0.3563 1
P P5 4 0.3637 0.1969 0.9595 1
O O6 4 0.0850 0.0646 0.3104 1
O O7 4 0.0913 0.6639 0.5350 1
O O8 4 0.1531 0.1705 0.6816 1
O O9 4 0.2016 0.5925 0.2657 1
O O10 4 0.2070 0.6026 0.1186 1
O O11 4 0.2544 0.6613 0.8868 1
O O12 4 0.2648 0.1353 0.4297 1
O O13 4 0.2802 0.5936 0.6559 1
O O14 4 0.3118 0.1788 0.0415 1
O O15 4 0.3273 0.0529 0.9054 1
O O16 4 0.4233 0.7444 0.5412 1
O O17 4 0.4273 0.0557 0.3069 1
] | 3.84 | 0.003 | 0.6077 | 0.0058 |
MP | Li3Mn2Ni5O12 | data_[Li6Mn4Ni10O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [4.9413]
_cell_length_b [8.8187]
_cell_length_c [9.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Mn2Ni5O12]
_chemical_formula_sum '[Li6 Mn4 Ni10 O24]'
_cell_volume [418.6096]
_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 0.2482 0.9249 0.2451 1
Li Li1 2 0.0000 0.0834 0.0000 1
Mn Mn2 2 0.0000 0.2515 0.5000 1
Mn Mn3 2 0.0000 0.7440 0.0000 1
Ni Ni4 4 0.2475 0.2467 0.2465 1
Ni Ni5 2 0.0000 0.4202 0.0000 1
Ni Ni6 2 0.0000 0.5863 0.5000 1
Ni Ni7 2 0.0000 0.9209 0.5000 1
O O8 4 0.1093 0.4036 0.3858 1
O O9 4 0.1204 0.5867 0.8915 1
O O10 4 0.1287 0.2705 0.8886 1
O O11 4 0.1299 0.7517 0.3864 1
O O12 4 0.1396 0.8965 0.8890 1
O O13 4 0.1479 0.0945 0.3893 1
] | 0.324 | 0.059 | 0.1528 | 0.0618 |
MP | Xe | data_[Xe3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0573]
_cell_length_b [5.0573]
_cell_length_c [11.6190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Xe]
_chemical_formula_sum '[Xe3]'
_cell_volume [257.3595]
_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
[
Xe Xe0 3 0.0000 0.0000 0.0000 1
] | 6.167 | 0.0 | 0.726 | 0.0 |
MP | Ca3Fe2(Si2O7)2 | data_[Ca12Fe8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2230]
_cell_length_b [7.7539]
_cell_length_c [10.1783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Fe2(Si2O7)2]
_chemical_formula_sum '[Ca12 Fe8 Si16 O56]'
_cell_volume [1123.7175]
_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 8 0.1982 0.0358 0.4600 1
Ca Ca1 4 0.0000 0.3475 0.2500 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.0000 0.2083 0.7500 1
Si Si4 8 0.1259 0.6583 0.1468 1
Si Si5 8 0.1755 0.7097 0.6542 1
O O6 8 0.0534 0.4060 0.6899 1
O O7 8 0.0717 0.0343 0.7246 1
O O8 8 0.0835 0.2073 0.4970 1
O O9 8 0.0980 0.8309 0.5055 1
O O10 8 0.1653 0.5071 0.5914 1
O O11 8 0.1822 0.2879 0.3190 1
O O12 8 0.2232 0.2744 0.8168 1
] | 2.234 | 0.042 | 0.4799 | 0.0474 |
MP | HgH4C2(N2Cl)2 | data_[Hg1H4C2N4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1385]
_cell_length_b [6.9151]
_cell_length_c [7.1756]
_cell_angle_alpha [80.6705]
_cell_angle_beta [85.8478]
_cell_angle_gamma [85.2383]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgH4C2(N2Cl)2]
_chemical_formula_sum '[Hg1 H4 C2 N4 Cl2]'
_cell_volume [201.5707]
_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
[
Hg Hg0 1 0.0349 0.0382 0.9692 1
H H1 1 0.1966 0.4327 0.6149 1
H H2 1 0.2464 0.6660 0.6730 1
H H3 1 0.8375 0.5967 0.1893 1
H H4 1 0.9793 0.3929 0.3513 1
C C5 1 0.0353 0.6628 0.4219 1
C C6 1 0.0436 0.9871 0.4692 1
N N7 1 0.0870 0.1199 0.5481 1
N N8 1 0.1667 0.5819 0.5841 1
N N9 1 0.9505 0.5411 0.3090 1
N N10 1 0.9830 0.8576 0.3660 1
Cl Cl11 1 0.4534 0.7884 0.9313 1
Cl Cl12 1 0.6193 0.2823 0.0180 1
] | 2.282 | 0.089 | 0.4847 | 0.0849 |
MP | VAsO4 | data_[V4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5181]
_cell_length_b [6.1556]
_cell_length_c [7.9777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VAsO4]
_chemical_formula_sum '[V4 As4 O16]'
_cell_volume [290.2992]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.3729 0.6194 0.7902 1
As As1 4 0.2039 0.1106 0.8540 1
O O2 4 0.0618 0.6786 0.7976 1
O O3 4 0.2129 0.0220 0.0586 1
O O4 4 0.3456 0.5413 0.2498 1
O O5 4 0.3952 0.1687 0.4304 1
] | 1.741 | 0.077 | 0.425 | 0.076 |
MP | KAlO2 | data_[K8Al8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.0592]
_cell_length_b [8.0592]
_cell_length_c [8.0592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [KAlO2]
_chemical_formula_sum '[K8 Al8 O16]'
_cell_volume [523.4515]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.0000 0.5000 1
Al Al1 8 0.0000 0.0000 0.0000 1
O O2 16 0.1250 0.1250 0.1250 1
] | 2.947 | 0.066 | 0.544 | 0.0675 |
MP | TlCr4BiO14 | data_[Tl4Cr16Bi4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7775]
_cell_length_b [17.2695]
_cell_length_c [8.4039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlCr4BiO14]
_chemical_formula_sum '[Tl4 Cr16 Bi4 O56]'
_cell_volume [1273.3619]
_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 0.4997 0.6244 0.7644 1
Cr Cr1 4 0.2059 0.5591 0.4123 1
Cr Cr2 4 0.2182 0.1839 0.0826 1
Cr Cr3 4 0.2372 0.7044 0.1663 1
Cr Cr4 4 0.2745 0.0522 0.3686 1
Bi Bi5 4 0.0073 0.1232 0.7084 1
O O6 4 0.0712 0.5822 0.5385 1
O O7 4 0.0833 0.2453 0.1265 1
O O8 4 0.0938 0.6656 0.0674 1
O O9 4 0.1363 0.5036 0.2687 1
O O10 4 0.1930 0.1008 0.2017 1
O O11 4 0.1976 0.7052 0.7273 1
O O12 4 0.2058 0.5373 0.8680 1
O O13 4 0.2099 0.1598 0.8884 1
O O14 4 0.2292 0.1004 0.5315 1
O O15 4 0.2828 0.6459 0.3344 1
O O16 4 0.3437 0.5159 0.5064 1
O O17 4 0.3815 0.2213 0.1242 1
O O18 4 0.3854 0.7076 0.0585 1
O O19 4 0.4571 0.0484 0.3590 1
] | 2.083 | 0.007 | 0.4642 | 0.0115 |
MP | Li2V4Si4O13 | data_[Li4V8Si8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9393]
_cell_length_b [8.0108]
_cell_length_c [10.3752]
_cell_angle_alpha [67.5634]
_cell_angle_beta [80.5995]
_cell_angle_gamma [77.5375]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2V4Si4O13]
_chemical_formula_sum '[Li4 V8 Si8 O26]'
_cell_volume [518.4300]
_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 0.2247 0.4871 0.1168 1
Li Li1 2 0.2688 0.9563 0.5774 1
V V2 2 0.0821 0.5555 0.6190 1
V V3 2 0.0854 0.1898 0.9908 1
V V4 2 0.4207 0.4468 0.3790 1
V V5 2 0.4256 0.8053 0.0123 1
Si Si6 2 0.0687 0.8351 0.2874 1
Si Si7 2 0.2708 0.5857 0.8268 1
Si Si8 2 0.2735 0.1342 0.2848 1
Si Si9 2 0.3751 0.1593 0.7139 1
O O10 2 0.0940 0.4642 0.8439 1
O O11 2 0.1236 0.9820 0.3454 1
O O12 2 0.1305 0.8822 0.1201 1
O O13 2 0.1316 0.6220 0.3890 1
O O14 2 0.1705 0.1148 0.6868 1
O O15 2 0.2132 0.7013 0.9324 1
O O16 2 0.2132 0.2786 0.3648 1
O O17 2 0.2816 0.7067 0.6554 1
O O18 2 0.2885 0.2306 0.1150 1
O O19 2 0.3839 0.1043 0.8815 1
O O20 2 0.3921 0.3690 0.6106 1
O O21 2 0.4808 0.9967 0.3455 1
O O22 2 0.4989 0.5297 0.1546 1
] | 2.059 | 0.02 | 0.4616 | 0.0264 |
MP | La12Mn3(AlSe7)4 | data_[La12Mn3Al4Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.6870]
_cell_length_b [12.4027]
_cell_length_c [12.4089]
_cell_angle_alpha [60.9460]
_cell_angle_beta [64.5461]
_cell_angle_gamma [64.5276]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La12Mn3(AlSe7)4]
_chemical_formula_sum '[La12 Mn3 Al4 Se28]'
_cell_volume [1246.1400]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.1365 0.2403 0.9969 1
La La1 1 0.1371 0.7299 0.5004 1
La La2 1 0.2308 0.4304 0.2024 1
La La3 1 0.2366 0.9345 0.6909 1
La La4 1 0.3683 0.3006 0.5644 1
La La5 1 0.3749 0.7947 0.0660 1
La La6 1 0.6262 0.1903 0.9482 1
La La7 1 0.6325 0.6835 0.4527 1
La La8 1 0.7649 0.0517 0.3234 1
La La9 1 0.7654 0.5527 0.8154 1
La La10 1 0.8613 0.7468 0.0178 1
La La11 1 0.8656 0.2513 0.5146 1
Mn Mn12 1 0.0002 0.2612 0.7385 1
Mn Mn13 1 0.0003 0.0014 0.9986 1
Mn Mn14 1 0.9999 0.7402 0.2600 1
Al Al15 1 0.3320 0.9916 0.3415 1
Al Al16 1 0.3345 0.4919 0.8418 1
Al Al17 1 0.6660 0.4083 0.2594 1
Al Al18 1 0.6676 0.9079 0.7579 1
Se Se19 1 0.0843 0.4413 0.7115 1
Se Se20 1 0.0867 0.9536 0.1914 1
Se Se21 1 0.0947 0.9912 0.4896 1
Se Se22 1 0.0991 0.4955 0.9921 1
Se Se23 1 0.1454 0.7663 0.0019 1
Se Se24 1 0.1535 0.2457 0.5142 1
Se Se25 1 0.2315 0.0855 0.8288 1
Se Se26 1 0.2402 0.5910 0.3175 1
Se Se27 1 0.3327 0.1801 0.1542 1
Se Se28 1 0.3341 0.6786 0.6533 1
Se Se29 1 0.4180 0.3003 0.7963 1
Se Se30 1 0.4190 0.7993 0.2982 1
Se Se31 1 0.4817 0.4625 0.9609 1
Se Se32 1 0.4867 0.9588 0.4554 1
Se Se33 1 0.5142 0.2919 0.2910 1
Se Se34 1 0.5143 0.7934 0.7890 1
Se Se35 1 0.5817 0.4534 0.4507 1
Se Se36 1 0.5832 0.9529 0.9497 1
Se Se37 1 0.6649 0.0985 0.5729 1
Se Se38 1 0.6686 0.5931 0.0686 1
Se Se39 1 0.7615 0.4078 0.6776 1
Se Se40 1 0.7686 0.9240 0.1622 1
Se Se41 1 0.8508 0.7566 0.4842 1
Se Se42 1 0.8536 0.2430 0.9892 1
Se Se43 1 0.9030 0.2595 0.2558 1
Se Se44 1 0.9037 0.7578 0.7561 1
Se Se45 1 0.9084 0.5623 0.2890 1
Se Se46 1 0.9149 0.0561 0.7988 1
] | 0.063 | 0.0 | 0.0451 | 0.0 |
MP | Ca3PI3 | data_[Ca24P8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [12.4426]
_cell_length_b [12.4426]
_cell_length_c [12.4426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Ca3PI3]
_chemical_formula_sum '[Ca24 P8 I24]'
_cell_volume [1926.3273]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 24 0.1065 0.3565 0.1250 1
P P1 8 0.1250 0.1250 0.1250 1
I I2 24 0.1224 0.1276 0.6250 1
] | 2.217 | 0.0 | 0.4782 | 0.0 |
MP | W2Br5 | data_[W16Br40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5385]
_cell_length_b [11.2384]
_cell_length_c [18.5438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [W2Br5]
_chemical_formula_sum '[W16 Br40]'
_cell_volume [1929.3863]
_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
[
W W0 4 0.1596 0.2452 0.6122 1
W W1 4 0.3468 0.1052 0.6908 1
W W2 4 0.3757 0.1097 0.5569 1
W W3 4 0.4257 0.1986 0.1353 1
Br Br4 4 0.0717 0.0648 0.6767 1
Br Br5 4 0.0731 0.6526 0.3764 1
Br Br6 4 0.1084 0.1524 0.4846 1
Br Br7 4 0.2272 0.0521 0.0638 1
Br Br8 4 0.3044 0.1847 0.2515 1
Br Br9 4 0.3196 0.5896 0.1136 1
Br Br10 4 0.3634 0.5207 0.9234 1
Br Br11 4 0.3848 0.6774 0.7680 1
Br Br12 4 0.3957 0.5091 0.3240 1
Br Br13 4 0.4794 0.2059 0.0042 1
] | 0.87 | 0.016 | 0.2902 | 0.0221 |
MP | Li2Fe2S3 | data_[Li16Fe16S24]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6476]
_cell_length_b [12.5169]
_cell_length_c [6.2824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Fe2S3]
_chemical_formula_sum '[Li16 Fe16 S24]'
_cell_volume [1013.2828]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1726 0.2492 0.7540 1
Li Li1 8 0.2005 0.4281 0.2882 1
Fe Fe2 8 0.0671 0.0913 0.1547 1
Fe Fe3 4 0.0000 0.3171 0.2500 1
Fe Fe4 4 0.0000 0.4840 0.7500 1
S S5 8 0.1119 0.4177 0.5648 1
S S6 8 0.1143 0.0775 0.5512 1
S S7 8 0.1293 0.2571 0.1041 1
] | 0.06 | 0.197 | 0.0434 | 0.1543 |
MP | RbGdH2S2O9 | data_[Rb4Gd4H8S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3666]
_cell_length_b [8.4144]
_cell_length_c [10.7797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbGdH2S2O9]
_chemical_formula_sum '[Rb4 Gd4 H8 S8 O36]'
_cell_volume [832.0444]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2325 0.1880 0.7173 1
Gd Gd1 4 0.2503 0.6497 0.5242 1
H H2 4 0.1973 0.5301 0.9234 1
H H3 4 0.3589 0.0060 0.5267 1
S S4 4 0.0475 0.6482 0.6639 1
S S5 4 0.4935 0.7011 0.3771 1
O O6 4 0.0486 0.7388 0.0569 1
O O7 4 0.0667 0.7327 0.7922 1
O O8 4 0.0947 0.0632 0.8941 1
O O9 4 0.1704 0.5352 0.6957 1
O O10 4 0.2738 0.5583 0.0168 1
O O11 4 0.3660 0.6216 0.3808 1
O O12 4 0.3950 0.0811 0.1082 1
O O13 4 0.4435 0.1800 0.5097 1
O O14 4 0.4439 0.7221 0.7373 1
] | 2.694 | 0.0 | 0.5229 | 0.0 |
MP | Li2Fe2(SO4)3 | data_[Li8Fe8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3597]
_cell_length_b [8.6875]
_cell_length_c [8.8618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Fe2(SO4)3]
_chemical_formula_sum '[Li8 Fe8 S12 O48]'
_cell_volume [921.1059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2342 0.0970 0.5559 1
Fe Fe1 8 0.1205 0.2472 0.0146 1
S S2 8 0.1460 0.3952 0.6769 1
S S3 4 0.0000 0.0600 0.2500 1
O O4 8 0.0260 0.3720 0.6173 1
O O5 8 0.0573 0.1552 0.1762 1
O O6 8 0.0876 0.0392 0.8836 1
O O7 8 0.1751 0.4371 0.1879 1
O O8 8 0.1892 0.3148 0.5718 1
O O9 8 0.2059 0.3383 0.8589 1
] | 4.298 | 0.017 | 0.6355 | 0.0232 |
MP | Li2VF6 | data_[Li4V2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3118]
_cell_length_b [5.3865]
_cell_length_c [4.7441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2VF6]
_chemical_formula_sum '[Li4 V2 F12]'
_cell_volume [251.6043]
_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 0.1507 0.5000 0.6439 1
V V1 2 0.0000 0.0000 0.0000 1
F F2 8 0.0682 0.2423 0.8074 1
F F3 4 0.1665 0.0000 0.3144 1
] | 1.976 | 0.078 | 0.4525 | 0.0768 |
MP | Cr2CdSeS3 | data_[Cr8Cd4Se4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.3903]
_cell_length_b [7.4102]
_cell_length_c [10.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cr2CdSeS3]
_chemical_formula_sum '[Cr8 Cd4 Se4 S12]'
_cell_volume [573.3595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.2419 0.3745 1
Cr Cr1 4 0.2494 0.0000 0.6205 1
Cd Cd2 2 0.0000 0.0000 0.0148 1
Cd Cd3 2 0.0000 0.5000 0.7466 1
Se Se4 4 0.2231 0.5000 0.3615 1
S S5 4 0.0000 0.2153 0.6061 1
S S6 4 0.0000 0.2862 0.1430 1
S S7 4 0.2200 0.0000 0.3888 1
] | 0.37 | 0.013 | 0.1675 | 0.0188 |
MP | NdZrO3 | data_[Nd8Zr8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.5667]
_cell_length_b [7.5667]
_cell_length_c [10.8442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NdZrO3]
_chemical_formula_sum '[Nd8 Zr8 O24]'
_cell_volume [620.8864]
_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
[
Nd Nd0 8 0.0000 0.2411 0.8663 1
Zr Zr1 8 0.0000 0.2551 0.3704 1
O O2 8 0.2075 0.2075 0.5000 1
O O3 8 0.2214 0.2786 0.2500 1
O O4 4 0.0000 0.0000 0.2844 1
O O5 2 0.0000 0.0000 0.0000 1
O O6 2 0.0000 0.5000 0.7500 1
] | 0.051 | 0.086 | 0.0383 | 0.0827 |
MP | K4BeAs2 | data_[K12Be3As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7196]
_cell_length_b [5.7196]
_cell_length_c [26.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4BeAs2]
_chemical_formula_sum '[K12 Be3 As6]'
_cell_volume [738.9556]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2085 1
K K1 6 0.0000 0.0000 0.3761 1
Be Be2 3 0.0000 0.0000 0.0000 1
As As3 6 0.0000 0.0000 0.0801 1
] | 0.885 | 0.0 | 0.2932 | 0.0 |
MP | Ba2HoNbO6 | data_[Ba8Ho4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5392]
_cell_length_b [8.5392]
_cell_length_c [8.5392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2HoNbO6]
_chemical_formula_sum '[Ba8 Ho4 Nb4 O24]'
_cell_volume [622.6670]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ho Ho1 4 0.0000 0.0000 0.5000 1
Nb Nb2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2375 1
] | 2.852 | 0.0 | 0.5363 | 0.0 |
MP | SrMoO3 | data_[Sr4Mo4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0884]
_cell_length_b [8.1564]
_cell_length_c [5.7328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrMoO3]
_chemical_formula_sum '[Sr4 Mo4 O12]'
_cell_volume [270.0971]
_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 0.2426 0.5000 0.4900 1
Mo Mo1 4 0.2500 0.2500 0.0000 1
O O2 4 0.0000 0.2812 0.0000 1
O O3 4 0.0000 0.2976 0.5000 1
O O4 4 0.1768 0.0000 0.9076 1
] | 1.309 | 0.0 | 0.3661 | 0.0 |
MP | MnAlO3 | data_[Mn12Al12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.7868]
_cell_length_b [5.3358]
_cell_length_c [10.6145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnAlO3]
_chemical_formula_sum '[Mn12 Al12 O36]'
_cell_volume [610.9257]
_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
[
Mn Mn0 8 0.1654 0.3200 0.5085 1
Mn Mn1 4 0.0000 0.1808 0.9836 1
Al Al2 8 0.1553 0.0126 0.2612 1
Al Al3 4 0.0000 0.4684 0.2410 1
O O4 8 0.1229 0.3309 0.3353 1
O O5 8 0.1725 0.0673 0.9511 1
O O6 8 0.2172 0.2762 0.6787 1
O O7 4 0.0000 0.1271 0.1599 1
O O8 4 0.0000 0.2094 0.8059 1
O O9 4 0.0000 0.4389 0.5679 1
] | 0.955 | 0.177 | 0.3066 | 0.1426 |
MP | KI3F16 | data_[K8I24F128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0226]
_cell_length_b [14.1713]
_cell_length_c [14.0063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KI3F16]
_chemical_formula_sum '[K8 I24 F128]'
_cell_volume [2783.2952]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2469 0.0407 0.5141 1
K K1 4 0.2512 0.5135 0.5187 1
I I2 4 0.0126 0.2119 0.9744 1
I I3 4 0.0343 0.5433 0.7766 1
I I4 4 0.2143 0.7128 0.2225 1
I I5 4 0.2836 0.2315 0.7689 1
I I6 4 0.4727 0.5425 0.7877 1
I I7 4 0.4873 0.2109 0.0438 1
F F8 4 0.0069 0.7393 0.3959 1
F F9 4 0.0173 0.0880 0.2746 1
F F10 4 0.0437 0.0341 0.8373 1
F F11 4 0.0593 0.6953 0.6897 1
F F12 4 0.0790 0.6865 0.0381 1
F F13 4 0.0831 0.0358 0.6482 1
F F14 4 0.0913 0.6254 0.5012 1
F F15 4 0.0983 0.1174 0.0299 1
F F16 4 0.1071 0.5127 0.8926 1
F F17 4 0.1119 0.1925 0.4902 1
F F18 4 0.1452 0.5103 0.7016 1
F F19 4 0.1517 0.2421 0.7508 1
F F20 4 0.2101 0.6895 0.8189 1
F F21 4 0.2130 0.6196 0.3249 1
F F22 4 0.2407 0.1522 0.8752 1
F F23 4 0.2553 0.6944 0.6300 1
F F24 4 0.2594 0.6148 0.1347 1
F F25 4 0.2609 0.1559 0.3446 1
F F26 4 0.2639 0.1248 0.6853 1
F F27 4 0.2855 0.1872 0.1579 1
F F28 4 0.3442 0.7169 0.2538 1
F F29 4 0.3640 0.5133 0.8705 1
F F30 4 0.3868 0.2053 0.5008 1
F F31 4 0.3888 0.5315 0.6761 1
F F32 4 0.4012 0.6278 0.4542 1
F F33 4 0.4076 0.1036 0.0041 1
F F34 4 0.4199 0.0314 0.7973 1
F F35 4 0.4257 0.6838 0.9569 1
F F36 4 0.4434 0.0132 0.6069 1
F F37 4 0.4474 0.2030 0.6950 1
F F38 4 0.4735 0.0896 0.2745 1
F F39 4 0.4857 0.7125 0.5873 1
] | 4.239 | 0.0 | 0.6321 | 0.0 |
MP | Li4CO4 | data_[Li8C2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [4.2328]
_cell_length_b [4.2657]
_cell_length_c [7.9051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [Li4CO4]
_chemical_formula_sum '[Li8 C2 O8]'
_cell_volume [142.7347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1934 0.7894 0.6441 1
C C1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1914 0.1909 0.1065 1
] | 6.13 | 0.184 | 0.7245 | 0.1468 |
MP | Na3VPCO7 | data_[Na6V2P2C2O14]
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 [5.2933]
_cell_length_b [6.8303]
_cell_length_c [8.9798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3VPCO7]
_chemical_formula_sum '[Na6 V2 P2 C2 O14]'
_cell_volume [324.4637]
_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 0.2585 0.0108 0.7257 1
Na Na1 2 0.2235 0.7500 0.0839 1
V V2 2 0.2211 0.2500 0.3435 1
P P3 2 0.2822 0.7500 0.4133 1
C C4 2 0.2934 0.2500 0.0571 1
O O5 4 0.2052 0.5679 0.3171 1
O O6 2 0.0681 0.2500 0.1121 1
O O7 2 0.1512 0.7500 0.5653 1
O O8 2 0.3235 0.2500 0.9155 1
O O9 2 0.4250 0.2500 0.5575 1
O O10 2 0.4877 0.2500 0.1520 1
] | 1.02 | 0.012 | 0.3185 | 0.0176 |
MP | Sm3InS6 | data_[Sm12In4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [13.7347]
_cell_length_b [16.7171]
_cell_length_c [3.9352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Sm3InS6]
_chemical_formula_sum '[Sm12 In4 S24]'
_cell_volume [903.5447]
_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
[
Sm Sm0 4 0.0407 0.7232 0.0000 1
Sm Sm1 4 0.1882 0.1462 0.0000 1
Sm Sm2 4 0.2484 0.3935 0.5000 1
In In3 2 0.0000 0.0000 0.5000 1
In In4 2 0.0000 0.5000 0.5000 1
S S5 4 0.0214 0.8960 0.0000 1
S S6 4 0.0949 0.4147 0.0000 1
S S7 4 0.1114 0.2473 0.5000 1
S S8 4 0.1122 0.6159 0.5000 1
S S9 4 0.1822 0.7859 0.5000 1
S S10 4 0.1904 0.0199 0.5000 1
] | 1.282 | 0.0 | 0.362 | 0.0 |
MP | Li2Cr2FeO6 | data_[Li8Cr8Fe4O24]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.7971]
_cell_length_b [5.0745]
_cell_length_c [10.1383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Cr2FeO6]
_chemical_formula_sum '[Li8 Cr8 Fe4 O24]'
_cell_volume [452.5847]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.0981 0.7500 1
Cr Cr1 8 0.1637 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1659 0.1592 0.1053 1
O O4 8 0.0000 0.1881 0.4006 1
] | 0.332 | 0.139 | 0.1554 | 0.1192 |
MP | Rb3Nb2AsSe11 | data_[Rb12Nb8As4Se44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.4754]
_cell_length_b [13.8470]
_cell_length_c [10.2451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb3Nb2AsSe11]
_chemical_formula_sum '[Rb12 Nb8 As4 Se44]'
_cell_volume [2170.8599]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0684 0.0796 0.4853 1
Rb Rb1 4 0.3198 0.4324 0.3145 1
Rb Rb2 4 0.4342 0.0778 0.0689 1
Nb Nb3 4 0.0211 0.2268 0.0863 1
Nb Nb4 4 0.2037 0.2942 0.9008 1
As As5 4 0.2882 0.1606 0.6399 1
Se Se6 4 0.0286 0.2050 0.8323 1
Se Se7 4 0.1197 0.4556 0.8405 1
Se Se8 4 0.1254 0.3986 0.0617 1
Se Se9 4 0.1478 0.2516 0.2862 1
Se Se10 4 0.1866 0.1653 0.1010 1
Se Se11 4 0.2159 0.1061 0.8268 1
Se Se12 4 0.2182 0.3155 0.6478 1
Se Se13 4 0.3514 0.3295 0.9855 1
Se Se14 4 0.4148 0.1947 0.3952 1
Se Se15 4 0.4399 0.1600 0.7415 1
Se Se16 4 0.4526 0.4179 0.6446 1
] | 1.181 | 0.0 | 0.346 | 0.0 |
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