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 | BaLaCl5 | data_[Ba4La4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.1359]
_cell_length_b [7.3127]
_cell_length_c [5.9483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLaCl5]
_chemical_formula_sum '[Ba4 La4 Cl20]'
_cell_volume [832.3733]
_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 0.0564 0.7500 0.2183 1
La La1 4 0.1787 0.2500 0.5668 1
Cl Cl2 8 0.0860 0.5064 0.7570 1
Cl Cl3 8 0.2074 0.5226 0.2365 1
Cl Cl4 4 0.0630 0.2500 0.2770 1
] | 3.797 | 0.083 | 0.605 | 0.0805 |
MP | K3In(IO3)6 | data_[K24In8I48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.4433]
_cell_length_b [40.3379]
_cell_length_c [11.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [K3In(IO3)6]
_chemical_formula_sum '[K24 In8 I48 O144]'
_cell_volume [3889.5666]
_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 16 0.0556 0.4016 0.2538 1
K K1 8 0.0000 0.0000 0.7508 1
In In2 8 0.0000 0.0000 0.2505 1
I I3 16 0.0484 0.2987 0.2576 1
I I4 16 0.0491 0.2978 0.7420 1
I I5 16 0.0930 0.4075 0.7465 1
O O6 16 0.0074 0.1501 0.6097 1
O O7 16 0.0147 0.0459 0.5749 1
O O8 16 0.0149 0.0460 0.9263 1
O O9 16 0.0307 0.1518 0.3671 1
O O10 16 0.0733 0.2641 0.3663 1
O O11 16 0.0742 0.2623 0.6357 1
O O12 16 0.0854 0.3339 0.3559 1
O O13 16 0.0882 0.3318 0.6400 1
O O14 16 0.1211 0.4532 0.7502 1
] | 2.914 | 0.003 | 0.5413 | 0.0058 |
MP | Li2TiO3 | data_[Li4Ti2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9474]
_cell_length_b [3.9873]
_cell_length_c [9.0733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2TiO3]
_chemical_formula_sum '[Li4 Ti2 O6]'
_cell_volume [106.6293]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.3300 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.3523 1
O O3 2 0.0000 0.5000 0.0000 1
] | 2.07 | 0.024 | 0.4628 | 0.0305 |
MP | Cs2LiCl3 | data_[Cs8Li4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2738]
_cell_length_b [23.4612]
_cell_length_c [7.8897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2LiCl3]
_chemical_formula_sum '[Cs8 Li4 Cl12]'
_cell_volume [791.0841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0030 0.2500 1
Cs Cs1 4 0.0000 0.1782 0.7500 1
Li Li2 4 0.0000 0.3522 0.7500 1
Cl Cl3 8 0.0000 0.4115 0.5022 1
Cl Cl4 4 0.0000 0.2019 0.2500 1
] | 5.194 | 0.025 | 0.6827 | 0.0315 |
MP | KMgN | data_[K4Mg4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2539]
_cell_length_b [3.9077]
_cell_length_c [6.7019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KMgN]
_chemical_formula_sum '[K4 Mg4 N4]'
_cell_volume [268.5406]
_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 0.1601 0.2500 0.4467 1
Mg Mg1 4 0.0445 0.2500 0.8945 1
N N2 4 0.0641 0.7500 0.8242 1
] | 0.196 | 0.284 | 0.1066 | 0.2009 |
MP | TiP2O7 | data_[Ti4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4186]
_cell_length_b [8.0072]
_cell_length_c [9.5688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiP2O7]
_chemical_formula_sum '[Ti4 P8 O28]'
_cell_volume [530.1912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2667 0.5128 0.7486 1
P P1 4 0.0663 0.7447 0.4490 1
P P2 4 0.3227 0.2078 0.5468 1
O O3 4 0.0086 0.0883 0.1461 1
O O4 4 0.1173 0.1478 0.5518 1
O O5 4 0.1766 0.6370 0.8845 1
O O6 4 0.1889 0.7017 0.6117 1
O O7 4 0.3124 0.1896 0.3854 1
O O8 4 0.3510 0.1127 0.1062 1
O O9 4 0.4729 0.0896 0.6524 1
] | 2.77 | 0.007 | 0.5294 | 0.0115 |
MP | Te2As2Se8S(OF6)2 | data_[Te8As8Se32S4O8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4845]
_cell_length_b [8.8293]
_cell_length_c [36.8433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2As2Se8S(OF6)2]
_chemical_formula_sum '[Te8 As8 Se32 S4 O8 F48]'
_cell_volume [2433.7755]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1525 0.5384 0.3144 1
Te Te1 4 0.3036 0.6706 0.9274 1
As As2 4 0.2237 0.6212 0.0456 1
As As3 4 0.3953 0.7431 0.7074 1
Se Se4 4 0.0082 0.2275 0.0978 1
Se Se5 4 0.0606 0.0826 0.3538 1
Se Se6 4 0.0618 0.0115 0.8812 1
Se Se7 4 0.0789 0.2468 0.7017 1
Se Se8 4 0.1022 0.5347 0.7962 1
Se Se9 4 0.3379 0.0574 0.3829 1
Se Se10 4 0.4278 0.7132 0.3318 1
Se Se11 4 0.4903 0.6335 0.3903 1
S S12 4 0.2702 0.1477 0.9918 1
O O13 4 0.2441 0.0222 0.9668 1
O O14 4 0.3598 0.1153 0.0264 1
F F15 4 0.0093 0.5439 0.0554 1
F F16 4 0.1272 0.7405 0.0118 1
F F17 4 0.1779 0.6720 0.6950 1
F F18 4 0.1920 0.7382 0.5791 1
F F19 4 0.2558 0.0211 0.5128 1
F F20 4 0.3089 0.6891 0.2492 1
F F21 4 0.3204 0.0026 0.5796 1
F F22 4 0.3405 0.5816 0.1866 1
F F23 4 0.3885 0.1896 0.2801 1
F F24 4 0.4401 0.6942 0.0376 1
F F25 4 0.4461 0.5680 0.7283 1
F F26 4 0.4797 0.6757 0.6656 1
] | 1.441 | 0.0 | 0.3854 | 0.0 |
MP | Ho3Ga5O12 | data_[Ho24Ga40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.3810]
_cell_length_b [12.3810]
_cell_length_c [12.3810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ho3Ga5O12]
_chemical_formula_sum '[Ho24 Ga40 O96]'
_cell_volume [1897.8814]
_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
[
Ho Ho0 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Ga Ga2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0266 0.9438 0.8494 1
] | 3.535 | 0.0 | 0.5876 | 0.0 |
MP | RbGeIO6 | data_[Rb1Ge1I1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.1143]
_cell_length_b [5.1143]
_cell_length_c [6.5256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [RbGeIO6]
_chemical_formula_sum '[Rb1 Ge1 I1 O6]'
_cell_volume [147.8178]
_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 0.0000 0.0000 0.0000 1
Ge Ge1 1 0.3333 0.6667 0.5000 1
I I2 1 0.6667 0.3333 0.5000 1
O O3 6 0.3857 0.0024 0.6674 1
] | 2.429 | 0.0 | 0.4989 | 0.0 |
MP | AlCo(WO4)2 | data_[Al2Co2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0914]
_cell_length_b [5.6285]
_cell_length_c [9.1720]
_cell_angle_alpha [89.8559]
_cell_angle_beta [89.1919]
_cell_angle_gamma [88.9358]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlCo(WO4)2]
_chemical_formula_sum '[Al2 Co2 W4 O16]'
_cell_volume [262.7661]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.2492 0.6534 0.7387 1
Co Co1 2 0.2481 0.6456 0.2592 1
W W2 2 0.2447 0.1722 0.9995 1
W W3 2 0.2495 0.1642 0.4985 1
O O4 2 0.0684 0.8829 0.1108 1
O O5 2 0.0700 0.3601 0.1372 1
O O6 2 0.0823 0.8811 0.6197 1
O O7 2 0.1136 0.3920 0.6335 1
O O8 2 0.3806 0.3956 0.8743 1
O O9 2 0.4112 0.8850 0.3888 1
O O10 2 0.4235 0.8836 0.8899 1
O O11 2 0.4311 0.3689 0.3552 1
] | 1.619 | 0.052 | 0.4095 | 0.056 |
MP | La2Ge2O7 | data_[La8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0839]
_cell_length_b [7.1314]
_cell_length_c [12.9136]
_cell_angle_alpha [94.0999]
_cell_angle_beta [90.3810]
_cell_angle_gamma [91.0110]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2Ge2O7]
_chemical_formula_sum '[La8 Ge8 O28]'
_cell_volume [650.5739]
_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 2 0.0512 0.3317 0.1167 1
La La1 2 0.1185 0.0865 0.3602 1
La La2 2 0.3336 0.8288 0.1068 1
La La3 2 0.3664 0.2381 0.6286 1
Ge Ge4 2 0.1471 0.6218 0.3849 1
Ge Ge5 2 0.1559 0.1481 0.8828 1
Ge Ge6 2 0.3758 0.7358 0.5973 1
Ge Ge7 2 0.4895 0.6730 0.8278 1
O O8 2 0.0051 0.0138 0.1832 1
O O9 2 0.0077 0.6681 0.0787 1
O O10 2 0.0354 0.2273 0.5686 1
O O11 2 0.0734 0.4134 0.3153 1
O O12 2 0.2232 0.9205 0.6215 1
O O13 2 0.2489 0.0969 0.0044 1
O O14 2 0.2922 0.7799 0.3168 1
O O15 2 0.2980 0.5660 0.4939 1
O O16 2 0.2984 0.7175 0.9108 1
O O17 2 0.3474 0.2158 0.8079 1
O O18 2 0.3534 0.4912 0.1262 1
O O19 2 0.3718 0.1353 0.2105 1
O O20 2 0.3951 0.5774 0.6988 1
O O21 2 0.4126 0.1646 0.4457 1
] | 3.554 | 0.0 | 0.5889 | 0.0 |
MP | NaI3O8 | data_[Na2I6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [8.2111]
_cell_length_b [8.2111]
_cell_length_c [5.9321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [NaI3O8]
_chemical_formula_sum '[Na2 I6 O16]'
_cell_volume [399.9594]
_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 0.5000 1
Na Na1 1 0.5000 0.5000 0.5000 1
I I2 4 0.2499 0.7273 0.8855 1
I I3 2 0.0000 0.5000 0.3866 1
O O4 4 0.0541 0.6693 0.1959 1
O O5 4 0.0698 0.7661 0.7155 1
O O6 4 0.2347 0.4095 0.3575 1
O O7 4 0.2733 0.5099 0.8416 1
] | 3.142 | 0.0 | 0.5592 | 0.0 |
MP | ZnGeRh2 | data_[Zn2Ge2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5189]
_cell_length_b [10.2142]
_cell_length_c [14.4501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZnGeRh2]
_chemical_formula_sum '[Zn2 Ge2 Rh4]'
_cell_volume [1404.9581]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Ge Ge1 2 0.0000 0.5000 0.5000 1
Rh Rh2 4 0.2333 0.5000 0.5000 1
] | 0.43 | 2.411 | 0.1855 | 0.7172 |
MP | LiAl(Si2O5)2 | data_[Li2Al2Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P2/c]
_cell_length_a [7.7338]
_cell_length_b [5.2279]
_cell_length_c [11.9480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiAl(Si2O5)2]
_chemical_formula_sum '[Li2 Al2 Si8 O20]'
_cell_volume [444.2529]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.2575 0.7500 1
Al Al1 2 0.5000 0.2421 0.2500 1
Si Si2 4 0.2105 0.0009 0.8521 1
Si Si3 4 0.2106 0.4952 0.5019 1
O O4 4 0.2285 0.2875 0.9094 1
O O5 4 0.2507 0.2128 0.4590 1
O O6 4 0.3650 0.0221 0.2919 1
O O7 4 0.3664 0.4620 0.1388 1
O O8 2 0.0000 0.0434 0.2500 1
O O9 2 0.0000 0.5000 0.0000 1
] | 5.422 | 0.002 | 0.6935 | 0.0042 |
MP | V2O3F | data_[V16O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9856]
_cell_length_b [6.5382]
_cell_length_c [8.9642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2O3F]
_chemical_formula_sum '[V16 O24 F8]'
_cell_volume [526.0291]
_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
[
V V0 4 0.1028 0.5000 0.1356 1
V V1 4 0.1418 0.0000 0.6460 1
V V2 4 0.2415 0.0000 0.2626 1
V V3 2 0.0000 0.0000 0.0000 1
V V4 2 0.0000 0.5000 0.5000 1
O O5 8 0.2443 0.3062 0.2412 1
O O6 4 0.0000 0.3066 0.0000 1
O O7 4 0.0193 0.0000 0.2288 1
O O8 4 0.0289 0.5000 0.7200 1
O O9 4 0.2278 0.5000 0.5146 1
F F10 4 0.0000 0.1905 0.5000 1
F F11 4 0.2293 0.0000 0.0279 1
] | 0.803 | 0.01 | 0.2766 | 0.0152 |
MP | H4Os3C10O9 | data_[H16Os12C40O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3833]
_cell_length_b [11.6001]
_cell_length_c [15.6240]
_cell_angle_alpha [68.6993]
_cell_angle_beta [84.3413]
_cell_angle_gamma [82.6257]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4Os3C10O9]
_chemical_formula_sum '[H16 Os12 C40 O36]'
_cell_volume [1568.8701]
_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
[
Os Os0 2 0.0051 0.0249 0.2212 1
H H1 2 0.0686 0.9931 0.0463 1
Os Os2 2 0.0775 0.7718 0.9480 1
H H3 2 0.0860 0.2922 0.0686 1
H H4 2 0.1029 0.8217 0.8218 1
H H5 2 0.1556 0.1182 0.2132 1
Os Os6 2 0.2109 0.5893 0.6455 1
Os Os7 2 0.2271 0.1605 0.0926 1
H H8 2 0.2631 0.7276 0.6624 1
H H9 2 0.3284 0.5022 0.7407 1
H H10 2 0.4230 0.5913 0.4973 1
Os Os11 2 0.4328 0.7645 0.5925 1
H H12 2 0.4808 0.3496 0.3048 1
Os Os13 2 0.4878 0.5022 0.3154 1
C C14 2 0.0352 0.9549 0.6597 1
C C15 2 0.0433 0.7198 0.0782 1
C C16 2 0.0599 0.5912 0.7407 1
C C17 2 0.0610 0.0608 0.0806 1
C C18 2 0.0967 0.6886 0.5451 1
C C19 2 0.1221 0.8719 0.2679 1
C C20 2 0.1549 0.0627 0.7759 1
C C21 2 0.1604 0.4401 0.6366 1
C C22 2 0.1745 0.6135 0.9442 1
C C23 2 0.2489 0.8366 0.9573 1
C C24 2 0.2918 0.2198 0.9661 1
C C25 2 0.2975 0.4967 0.3701 1
C C26 2 0.3360 0.8820 0.4895 1
C C27 2 0.3435 0.2662 0.1241 1
C C28 2 0.3634 0.0167 0.1211 1
C C29 2 0.3885 0.1989 0.4765 1
C C30 2 0.4060 0.6040 0.5635 1
C C31 2 0.4289 0.5683 0.1884 1
C C32 2 0.4395 0.8749 0.6613 1
C C33 2 0.4967 0.3401 0.6757 1
O O34 2 0.0222 0.6930 0.1573 1
O O35 2 0.0316 0.7507 0.4824 1
O O36 2 0.0346 0.4066 0.2057 1
O O37 2 0.0570 0.9426 0.5890 1
O O38 2 0.1307 0.3492 0.6309 1
O O39 2 0.1822 0.4893 0.4054 1
O O40 2 0.1938 0.7780 0.2946 1
O O41 2 0.2338 0.5203 0.9420 1
O O42 2 0.2504 0.1147 0.7794 1
O O43 2 0.2796 0.9521 0.4253 1
O O44 2 0.2819 0.1744 0.5205 1
O O45 2 0.3257 0.2592 0.8883 1
O O46 2 0.3522 0.8780 0.9635 1
O O47 2 0.3922 0.6088 0.1135 1
O O48 2 0.4178 0.3271 0.1410 1
O O49 2 0.4397 0.9252 0.1386 1
O O50 2 0.4445 0.9385 0.7035 1
O O51 2 0.4859 0.2466 0.6668 1
] | 3.226 | 0.251 | 0.5655 | 0.1839 |
MP | Li2PtF6 | data_[Li4Pt2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7355]
_cell_length_b [4.7355]
_cell_length_c [9.3261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li2PtF6]
_chemical_formula_sum '[Li4 Pt2 F12]'
_cell_volume [209.1360]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.3365 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
F F2 8 0.1923 0.1923 0.1608 1
F F3 4 0.2049 0.2049 0.5000 1
] | 2.496 | 0.0 | 0.5052 | 0.0 |
MP | Ca3V10O25 | data_[Ca6V20O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3058]
_cell_length_b [9.1730]
_cell_length_c [18.1016]
_cell_angle_alpha [86.1105]
_cell_angle_beta [88.1776]
_cell_angle_gamma [78.8435]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca3V10O25]
_chemical_formula_sum '[Ca6 V20 O50]'
_cell_volume [1024.7172]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.1461 0.5001 0.4629 1
Ca Ca1 1 0.1910 0.5064 0.1246 1
Ca Ca2 1 0.4027 0.4959 0.2788 1
Ca Ca3 1 0.4110 0.5069 0.9481 1
Ca Ca4 1 0.7931 0.4933 0.8477 1
Ca Ca5 1 0.9522 0.4962 0.6586 1
V V6 1 0.0224 0.8450 0.5577 1
V V7 1 0.0455 0.1415 0.7821 1
V V8 1 0.1546 0.8621 0.0158 1
V V9 1 0.1817 0.1573 0.2420 1
V V10 1 0.2193 0.8480 0.3584 1
V V11 1 0.2388 0.1539 0.5818 1
V V12 1 0.3746 0.8390 0.8176 1
V V13 1 0.3786 0.1480 0.0430 1
V V14 1 0.4187 0.8419 0.1590 1
V V15 1 0.4280 0.1516 0.3831 1
V V16 1 0.5633 0.8416 0.6188 1
V V17 1 0.5832 0.1567 0.8416 1
V V18 1 0.6187 0.8428 0.9575 1
V V19 1 0.6351 0.1613 0.1818 1
V V20 1 0.7635 0.8443 0.4200 1
V V21 1 0.7784 0.1568 0.6411 1
V V22 1 0.8252 0.8499 0.7563 1
V V23 1 0.8268 0.1620 0.9809 1
V V24 1 0.9657 0.8400 0.2191 1
V V25 1 0.9676 0.1531 0.4425 1
O O26 1 0.0328 0.6517 0.2242 1
O O27 1 0.0544 0.8882 0.4502 1
O O28 1 0.0837 0.1322 0.6721 1
O O29 1 0.0862 0.9145 0.7858 1
O O30 1 0.0910 0.6551 0.5653 1
O O31 1 0.1154 0.0845 0.0144 1
O O32 1 0.1170 0.8658 0.1269 1
O O33 1 0.1309 0.3466 0.2293 1
O O34 1 0.1435 0.1088 0.3517 1
O O35 1 0.1861 0.3442 0.5746 1
O O36 1 0.2011 0.6651 0.0243 1
O O37 1 0.2499 0.8957 0.2516 1
O O38 1 0.2765 0.1290 0.4783 1
O O39 1 0.2889 0.3394 0.0335 1
O O40 1 0.2935 0.8962 0.5880 1
O O41 1 0.2964 0.6580 0.3702 1
O O42 1 0.3141 0.1025 0.8116 1
O O43 1 0.3154 0.8646 0.9264 1
O O44 1 0.3489 0.1028 0.1508 1
O O45 1 0.3850 0.3434 0.3820 1
O O46 1 0.4332 0.6485 0.8312 1
O O47 1 0.4576 0.8908 0.0522 1
O O48 1 0.4679 0.6527 0.1732 1
O O49 1 0.4822 0.1331 0.2750 1
O O50 1 0.4938 0.9044 0.3885 1
O O51 1 0.5050 0.1054 0.6112 1
O O52 1 0.5085 0.3452 0.8435 1
O O53 1 0.5244 0.8656 0.7215 1
O O54 1 0.5482 0.1077 0.9504 1
O O55 1 0.5640 0.3492 0.1791 1
O O56 1 0.6217 0.6578 0.6230 1
O O57 1 0.6542 0.8921 0.8498 1
O O58 1 0.6755 0.1382 0.0789 1
O O59 1 0.6945 0.6545 0.9563 1
O O60 1 0.6987 0.8869 0.1892 1
O O61 1 0.7137 0.3417 0.6335 1
O O62 1 0.7202 0.8696 0.5235 1
O O63 1 0.7258 0.1024 0.4138 1
O O64 1 0.7446 0.1065 0.7486 1
O O65 1 0.7717 0.3522 0.9686 1
O O66 1 0.8152 0.6598 0.4237 1
O O67 1 0.8538 0.8936 0.6483 1
O O68 1 0.8854 0.8999 0.9875 1
O O69 1 0.8863 0.1383 0.8729 1
O O70 1 0.9025 0.1125 0.2120 1
O O71 1 0.9072 0.6586 0.7621 1
O O72 1 0.9133 0.3373 0.4344 1
O O73 1 0.9214 0.8666 0.3243 1
O O74 1 0.9459 0.1065 0.5466 1
O O75 1 0.9958 0.3361 0.7703 1
] | 0.924 | 0.09 | 0.3007 | 0.0857 |
MP | K2YInF6 | data_[K8Y4In4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.5494]
_cell_length_b [9.5494]
_cell_length_c [9.5494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2YInF6]
_chemical_formula_sum '[K8 Y4 In4 F24]'
_cell_volume [870.8318]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2286 1
] | 3.366 | 0.141 | 0.5758 | 0.1204 |
MP | LiFeF4 | data_[Li4Fe4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4800]
_cell_length_b [5.0808]
_cell_length_c [7.3731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li4 Fe4 F16]'
_cell_volume [274.5632]
_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 0.1450 0.7412 0.3414 1
Fe Fe1 4 0.3170 0.2431 0.1823 1
F F2 4 0.0922 0.0854 0.6964 1
F F3 4 0.1977 0.5714 0.5881 1
F F4 4 0.3154 0.0960 0.4374 1
F F5 4 0.4411 0.5693 0.3013 1
] | 3.441 | 0.015 | 0.5811 | 0.021 |
MP | YAlN2 | data_[Y4Al4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.4027]
_cell_length_b [5.4027]
_cell_length_c [7.1552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [YAlN2]
_chemical_formula_sum '[Y4 Al4 N8]'
_cell_volume [208.8584]
_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
[
Y Y0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
N N2 8 0.1910 0.7500 0.1250 1
] | 2.828 | 0.246 | 0.5343 | 0.1813 |
MP | Cs2ScTlBr6 | data_[Cs8Sc4Tl4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7553]
_cell_length_b [11.7553]
_cell_length_c [11.7553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScTlBr6]
_chemical_formula_sum '[Cs8 Sc4 Tl4 Br24]'
_cell_volume [1624.4430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2270 1
] | 3.137 | 0.017 | 0.5589 | 0.0232 |
MP | SrCa3(SnO3)4 | data_[Sr1Ca3Sn4O12]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.6383]
_cell_length_b [8.0507]
_cell_length_c [5.7684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrCa3(SnO3)4]
_chemical_formula_sum '[Sr1 Ca3 Sn4 O12]'
_cell_volume [261.8415]
_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 0.4891 0.0000 0.5422 1
Ca Ca1 1 0.0135 0.0000 0.0503 1
Ca Ca2 1 0.5106 0.5000 0.4478 1
Ca Ca3 1 0.9906 0.5000 0.9526 1
Sn Sn4 2 0.0003 0.2527 0.4999 1
Sn Sn5 2 0.4996 0.2522 0.9987 1
O O6 2 0.1953 0.1993 0.8012 1
O O7 2 0.2949 0.2056 0.2915 1
O O8 2 0.6977 0.3047 0.7003 1
O O9 2 0.7986 0.3054 0.2032 1
O O10 1 0.1041 0.5000 0.5423 1
O O11 1 0.3979 0.5000 0.0373 1
O O12 1 0.6026 0.0000 0.9780 1
O O13 1 0.9188 0.0000 0.4600 1
] | 2.165 | 0.029 | 0.4728 | 0.0354 |
MP | Zn2Cr5(PO4)6 | data_[Zn2Cr5P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3850]
_cell_length_b [7.9819]
_cell_length_c [9.4370]
_cell_angle_alpha [105.4138]
_cell_angle_beta [108.0912]
_cell_angle_gamma [101.3271]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2Cr5(PO4)6]
_chemical_formula_sum '[Zn2 Cr5 P6 O24]'
_cell_volume [419.8178]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.2917 0.3153 0.7952 1
Cr Cr1 2 0.0491 0.2167 0.0236 1
Cr Cr2 2 0.3806 0.9571 0.6093 1
Cr Cr3 1 0.0000 0.5000 0.5000 1
P P4 2 0.0938 0.0946 0.3332 1
P P5 2 0.2254 0.6479 0.2652 1
P P6 2 0.3952 0.7346 0.8691 1
O O7 2 0.0141 0.6876 0.1564 1
O O8 2 0.0710 0.0483 0.1556 1
O O9 2 0.1190 0.2904 0.4160 1
O O10 2 0.1196 0.0345 0.6597 1
O O11 2 0.2082 0.4480 0.2034 1
O O12 2 0.2246 0.7014 0.4378 1
O O13 2 0.2494 0.7861 0.9648 1
O O14 2 0.2779 0.5371 0.7432 1
O O15 2 0.3145 0.0429 0.4187 1
O O16 2 0.3677 0.2580 0.0056 1
O O17 2 0.4468 0.8669 0.7844 1
O O18 2 0.4554 0.7665 0.2687 1
] | 0.774 | 0.007 | 0.2705 | 0.0115 |
MP | B2(CN2)3 | data_[B4C6N12]
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 [Pnnm]
_cell_length_a [5.2109]
_cell_length_b [5.2585]
_cell_length_c [8.3502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [B2(CN2)3]
_chemical_formula_sum '[B4 C6 N12]'
_cell_volume [228.8062]
_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
[
B B0 4 0.1538 0.7580 0.5000 1
C C1 4 0.0000 0.5000 0.3328 1
C C2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0112 0.7331 0.3482 1
N N4 4 0.0760 0.2196 0.0000 1
] | 1.88 | 0.643 | 0.4416 | 0.3478 |
MP | B4COF6 | data_[B32C8O8F48]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0700]
_cell_length_b [11.6585]
_cell_length_c [15.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B4COF6]
_chemical_formula_sum '[B32 C8 O8 F48]'
_cell_volume [1455.3543]
_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 0.0003 0.1528 0.7383 1
B B1 4 0.0511 0.2394 0.8469 1
B B2 4 0.1514 0.0494 0.8031 1
B B3 4 0.1860 0.5854 0.8320 1
B B4 4 0.3452 0.5142 0.1499 1
B B5 4 0.4572 0.6703 0.3267 1
B B6 4 0.4814 0.2060 0.3152 1
B B7 4 0.4951 0.1048 0.2437 1
C C8 4 0.0107 0.7213 0.8472 1
C C9 4 0.3330 0.0400 0.1572 1
O O10 4 0.0181 0.7259 0.4121 1
O O11 4 0.2090 0.5098 0.5907 1
F F12 4 0.0711 0.1970 0.9349 1
F F13 4 0.0746 0.1467 0.3510 1
F F14 4 0.1857 0.5223 0.3839 1
F F15 4 0.1870 0.5518 0.0638 1
F F16 4 0.2037 0.5204 0.7714 1
F F17 4 0.2435 0.0332 0.7775 1
F F18 4 0.3147 0.7312 0.2658 1
F F19 4 0.3228 0.5917 0.9494 1
F F20 4 0.3491 0.2156 0.3027 1
F F21 4 0.3685 0.0981 0.6454 1
F F22 4 0.3943 0.7184 0.6111 1
F F23 4 0.4438 0.1672 0.0555 1
] | 4.989 | 0.303 | 0.6726 | 0.2102 |
MP | AlBr3N | data_[Al16Br48N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.0814]
_cell_length_b [12.8092]
_cell_length_c [19.2697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlBr3N]
_chemical_formula_sum '[Al16 Br48 N16]'
_cell_volume [2982.0418]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1976 0.0376 0.7091 1
Al Al1 8 0.2158 0.2447 0.4654 1
Br Br2 8 0.0656 0.5891 0.1965 1
Br Br3 8 0.1029 0.1123 0.9578 1
Br Br4 8 0.1314 0.0892 0.4912 1
Br Br5 8 0.1350 0.7385 0.3940 1
Br Br6 8 0.1395 0.2060 0.7247 1
Br Br7 8 0.1417 0.5121 0.6506 1
N N8 8 0.2003 0.7224 0.0536 1
N N9 8 0.2438 0.5033 0.8045 1
] | 0.344 | 1.299 | 0.1593 | 0.5258 |
MP | Li5Fe6P5O24 | data_[Li5Fe6P5O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5036]
_cell_length_b [6.8583]
_cell_length_c [10.5174]
_cell_angle_alpha [106.9117]
_cell_angle_beta [107.5810]
_cell_angle_gamma [90.1800]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Fe6P5O24]
_chemical_formula_sum '[Li5 Fe6 P5 O24]'
_cell_volume [425.7247]
_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 0.0154 0.5035 0.0349 1
Li Li1 1 0.4841 0.9876 0.9816 1
Li Li2 1 0.5315 0.5202 0.0201 1
Li Li3 1 0.7540 0.7651 0.5160 1
Li Li4 1 0.7592 0.2250 0.4752 1
Fe Fe5 1 0.1244 0.1093 0.7564 1
Fe Fe6 1 0.2323 0.2449 0.4573 1
Fe Fe7 1 0.3846 0.8534 0.2439 1
Fe Fe8 1 0.6299 0.6496 0.7539 1
Fe Fe9 1 0.8132 0.8735 0.2437 1
Fe Fe10 1 0.8889 0.3794 0.2431 1
P P11 1 0.1261 0.5098 0.7498 1
P P12 1 0.2508 0.7627 0.5088 1
P P13 1 0.4791 0.3792 0.2556 1
P P14 1 0.6198 0.2373 0.7471 1
P P15 1 0.9963 0.9944 0.0011 1
O O16 1 0.0887 0.8665 0.1016 1
O O17 1 0.0943 0.3052 0.6210 1
O O18 1 0.0989 0.8609 0.5936 1
O O19 1 0.1500 0.9985 0.9126 1
O O20 1 0.1553 0.5338 0.4296 1
O O21 1 0.1614 0.4207 0.8753 1
O O22 1 0.2462 0.8986 0.4105 1
O O23 1 0.3307 0.6464 0.7752 1
O O24 1 0.3329 0.5422 0.2140 1
O O25 1 0.3709 0.2183 0.3026 1
O O26 1 0.4466 0.1286 0.7818 1
O O27 1 0.4914 0.7512 0.5906 1
O O28 1 0.5227 0.3104 0.6114 1
O O29 1 0.5288 0.8253 0.1065 1
O O30 1 0.5576 0.2685 0.1287 1
O O31 1 0.6679 0.9209 0.3843 1
O O32 1 0.6918 0.4749 0.3789 1
O O33 1 0.7038 0.4462 0.8665 1
O O34 1 0.7608 0.8918 0.9113 1
O O35 1 0.8024 0.1067 0.7202 1
O O36 1 0.8674 0.6010 0.1763 1
O O37 1 0.9147 0.6128 0.7154 1
O O38 1 0.9515 0.1566 0.3283 1
O O39 1 0.9735 0.2189 0.0753 1
] | 1.41 | 0.079 | 0.381 | 0.0775 |
MP | YHO2 | data_[Y4H4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2188]
_cell_length_b [3.5581]
_cell_length_c [4.9217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YHO2]
_chemical_formula_sum '[Y4 H4 O8]'
_cell_volume [196.4655]
_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
[
Y Y0 4 0.1443 0.7500 0.9387 1
H H1 4 0.0875 0.2500 0.3993 1
O O2 4 0.0585 0.2500 0.2084 1
O O3 4 0.1923 0.2500 0.6919 1
] | 4.637 | 0.02 | 0.6543 | 0.0264 |
MP | Li3Mn2(CO3)4 | data_[Li6Mn4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1683]
_cell_length_b [9.9781]
_cell_length_c [8.6369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Mn2(CO3)4]
_chemical_formula_sum '[Li6 Mn4 C8 O24]'
_cell_volume [575.3495]
_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 0.2386 0.9141 0.9040 1
Li Li1 2 0.2658 0.0819 0.5970 1
Li Li2 2 0.3208 0.1822 0.1864 1
Mn Mn3 2 0.2047 0.6489 0.6719 1
Mn Mn4 2 0.2874 0.3662 0.8084 1
C C5 2 0.0086 0.8928 0.5328 1
C C6 2 0.0225 0.0177 0.1160 1
C C7 2 0.4767 0.9764 0.3900 1
C C8 2 0.4858 0.1103 0.9687 1
O O9 2 0.0041 0.6163 0.7969 1
O O10 2 0.0255 0.5191 0.4850 1
O O11 2 0.0755 0.4042 0.9025 1
O O12 2 0.0800 0.3052 0.5821 1
O O13 2 0.1400 0.8509 0.6713 1
O O14 2 0.1526 0.0316 0.0469 1
O O15 2 0.3581 0.1495 0.8274 1
O O16 2 0.3689 0.9552 0.4735 1
O O17 2 0.4406 0.6975 0.9139 1
O O18 2 0.4615 0.5990 0.6232 1
O O19 2 0.4732 0.4826 0.0100 1
O O20 2 0.4763 0.3766 0.6880 1
] | 0.505 | 0.086 | 0.2064 | 0.0827 |
MP | Na3BiBPO7 | data_[Na6Bi2B2P2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4104]
_cell_length_b [7.1514]
_cell_length_c [9.3154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3BiBPO7]
_chemical_formula_sum '[Na6 Bi2 B2 P2 O14]'
_cell_volume [360.3673]
_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 0.2491 0.5075 0.2417 1
Na Na1 2 0.2429 0.2500 0.9292 1
Bi Bi2 2 0.2294 0.7500 0.6521 1
B B3 2 0.2662 0.7500 0.9422 1
P P4 2 0.2964 0.2500 0.5965 1
O O5 4 0.1929 0.0779 0.6801 1
O O6 2 0.0365 0.7500 0.8646 1
O O7 2 0.2118 0.2500 0.4341 1
O O8 2 0.2833 0.7500 0.0859 1
O O9 2 0.4178 0.7500 0.3982 1
O O10 2 0.4766 0.7500 0.8530 1
] | 3.721 | 0.021 | 0.6001 | 0.0275 |
MP | Mg3MoN4 | data_[Mg12Mo4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2084]
_cell_length_b [7.1719]
_cell_length_c [6.0706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg3MoN4]
_chemical_formula_sum '[Mg12 Mo4 N16]'
_cell_volume [400.8891]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1174 0.2679 0.8315 1
Mg Mg1 4 0.1140 0.0000 0.3239 1
Mo Mo2 4 0.1698 0.5000 0.3298 1
N N3 8 0.1233 0.2753 0.1803 1
N N4 4 0.1235 0.0000 0.6825 1
N N5 4 0.1438 0.5000 0.6331 1
] | 1.716 | 0.036 | 0.4219 | 0.042 |
MP | GdCu(WO4)2 | data_[Gd2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2123]
_cell_length_b [7.3563]
_cell_length_c [7.4647]
_cell_angle_alpha [113.6985]
_cell_angle_beta [116.4742]
_cell_angle_gamma [90.8944]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdCu(WO4)2]
_chemical_formula_sum '[Gd2 Cu2 W4 O16]'
_cell_volume [315.3227]
_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 0.1851 0.2815 0.4529 1
Cu Cu1 2 0.2671 0.6898 0.0569 1
W W2 2 0.2551 0.2938 0.0188 1
W W3 2 0.3484 0.8867 0.7066 1
O O4 2 0.0310 0.3042 0.0766 1
O O5 2 0.1343 0.9799 0.7963 1
O O6 2 0.1752 0.3318 0.7694 1
O O7 2 0.1825 0.6254 0.5504 1
O O8 2 0.2881 0.9826 0.5051 1
O O9 2 0.3846 0.1847 0.2616 1
O O10 2 0.4455 0.5485 0.2396 1
O O11 2 0.4827 0.8282 0.0130 1
] | 0.141 | 0.042 | 0.0835 | 0.0474 |
MP | Si3As4 | data_[Si3As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.3696]
_cell_length_b [5.3696]
_cell_length_c [5.3696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Si3As4]
_chemical_formula_sum '[Si3 As4]'
_cell_volume [154.8229]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 3 0.0000 0.0000 0.5000 1
As As1 4 0.2787 0.2787 0.7213 1
] | 0.405 | 0.068 | 0.1781 | 0.069 |
MP | MnC5ClO5 | data_[Mn4C20Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6797]
_cell_length_b [11.6291]
_cell_length_c [6.0313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnC5ClO5]
_chemical_formula_sum '[Mn4 C20 Cl4 O20]'
_cell_volume [819.1926]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1223 0.7500 0.9498 1
C C1 8 0.0347 0.6332 0.8121 1
C C2 8 0.2181 0.6348 0.0735 1
C C3 4 0.0283 0.7500 0.1929 1
Cl Cl4 4 0.2451 0.7500 0.6294 1
O O5 8 0.0175 0.0591 0.2651 1
O O6 8 0.2247 0.0634 0.6461 1
O O7 4 0.0317 0.2500 0.6543 1
] | 2.672 | 0.519 | 0.521 | 0.3031 |
MP | LiV(PO4)2 | data_[Li2V2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9140]
_cell_length_b [8.3459]
_cell_length_c [7.9123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiV(PO4)2]
_chemical_formula_sum '[Li2 V2 P4 O16]'
_cell_volume [276.3337]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
V V1 2 0.5000 0.0000 0.0000 1
P P2 4 0.1948 0.1763 0.2427 1
O O3 4 0.1513 0.6360 0.4379 1
O O4 4 0.2257 0.1361 0.7721 1
O O5 4 0.2566 0.0984 0.4278 1
O O6 4 0.4286 0.1248 0.1737 1
] | 1.115 | 0.095 | 0.335 | 0.0893 |
MP | Na15Os7N19 | data_[Na30Os14N38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2390]
_cell_length_b [11.6932]
_cell_length_c [17.8138]
_cell_angle_alpha [89.2904]
_cell_angle_beta [85.2452]
_cell_angle_gamma [79.1135]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na15Os7N19]
_chemical_formula_sum '[Na30 Os14 N38]'
_cell_volume [1271.7900]
_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 0.0107 0.3499 0.0209 1
Na Na1 2 0.0975 0.0303 0.3944 1
Na Na2 2 0.1161 0.6600 0.7936 1
Na Na3 2 0.1277 0.9082 0.8872 1
Na Na4 2 0.1731 0.1593 0.8305 1
Na Na5 2 0.1748 0.7887 0.2864 1
Na Na6 2 0.2165 0.2641 0.3702 1
Na Na7 2 0.2723 0.0322 0.2030 1
Na Na8 2 0.2861 0.0891 0.0063 1
Na Na9 2 0.3261 0.4960 0.2874 1
Na Na10 2 0.4020 0.8963 0.5353 1
Na Na11 2 0.4054 0.1291 0.6410 1
Na Na12 2 0.4417 0.3585 0.8441 1
Na Na13 2 0.4707 0.6263 0.4427 1
Na Na14 1 0.0000 0.5000 0.5000 1
Na Na15 1 0.5000 0.5000 0.0000 1
Os Os16 2 0.0005 0.7825 0.4543 1
Os Os17 2 0.0838 0.5525 0.1338 1
Os Os18 2 0.1855 0.3914 0.6965 1
Os Os19 2 0.2897 0.6445 0.6111 1
Os Os20 2 0.2920 0.8080 0.0548 1
Os Os21 2 0.3103 0.8863 0.7164 1
Os Os22 2 0.3942 0.2640 0.1308 1
N N23 2 0.0113 0.6556 0.2241 1
N N24 2 0.0279 0.9026 0.0607 1
N N25 2 0.0988 0.6760 0.5282 1
N N26 2 0.1014 0.0097 0.7479 1
N N27 2 0.1071 0.3045 0.6162 1
N N28 2 0.1317 0.5484 0.6715 1
N N29 2 0.1444 0.4722 0.9130 1
N N30 2 0.1491 0.2093 0.1184 1
N N31 2 0.1913 0.8094 0.6405 1
N N32 2 0.2162 0.0978 0.5179 1
N N33 2 0.2491 0.8306 0.4189 1
N N34 2 0.2504 0.6602 0.0843 1
N N35 2 0.2894 0.4209 0.1620 1
N N36 2 0.3921 0.7842 0.7934 1
N N37 2 0.4054 0.7973 0.9539 1
N N38 2 0.4271 0.4052 0.4141 1
N N39 2 0.4379 0.0725 0.3247 1
N N40 2 0.4657 0.3417 0.7133 1
N N41 2 0.4754 0.8623 0.1127 1
] | 0.051 | 0.015 | 0.0383 | 0.021 |
MP | Li3Co13O5F19 | data_[Li3Co13O5F19]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1262]
_cell_length_b [6.1576]
_cell_length_c [12.2486]
_cell_angle_alpha [91.1506]
_cell_angle_beta [91.1404]
_cell_angle_gamma [91.1352]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Co13O5F19]
_chemical_formula_sum '[Li3 Co13 O5 F19]'
_cell_volume [461.7658]
_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 0.0099 0.9861 0.4990 1
Li Li1 1 0.5044 0.4910 0.7528 1
Li Li2 1 0.5075 0.4907 0.2542 1
Co Co3 1 0.0258 0.0104 0.9879 1
Co Co4 1 0.0608 0.5986 0.3690 1
Co Co5 1 0.0706 0.5810 0.8707 1
Co Co6 1 0.2553 0.9419 0.7125 1
Co Co7 1 0.2631 0.9394 0.2196 1
Co Co8 1 0.3984 0.2428 0.9762 1
Co Co9 1 0.4044 0.2233 0.4753 1
Co Co10 1 0.5450 0.7545 0.0386 1
Co Co11 1 0.5460 0.7551 0.5355 1
Co Co12 1 0.7700 0.0526 0.7912 1
Co Co13 1 0.7805 0.0551 0.2975 1
Co Co14 1 0.9287 0.4229 0.6201 1
Co Co15 1 0.9420 0.4230 0.1117 1
O O16 1 0.0433 0.8886 0.8312 1
O O17 1 0.0513 0.9000 0.3332 1
O O18 1 0.0906 0.3376 0.9731 1
O O19 1 0.3188 0.9645 0.0607 1
O O20 1 0.3194 0.9634 0.5573 1
F F21 1 0.0841 0.3299 0.4734 1
F F22 1 0.1928 0.5564 0.7002 1
F F23 1 0.1933 0.5617 0.2012 1
F F24 1 0.4077 0.5779 0.4046 1
F F25 1 0.4289 0.1875 0.7981 1
F F26 1 0.4298 0.5870 0.9026 1
F F27 1 0.4391 0.1903 0.3034 1
F F28 1 0.5801 0.4214 0.5887 1
F F29 1 0.5866 0.8068 0.7162 1
F F30 1 0.5870 0.8103 0.2216 1
F F31 1 0.5879 0.4293 0.0928 1
F F32 1 0.6837 0.0545 0.9518 1
F F33 1 0.6944 0.0447 0.4563 1
F F34 1 0.8147 0.4041 0.7827 1
F F35 1 0.8239 0.4068 0.2881 1
F F36 1 0.8781 0.7121 0.0298 1
F F37 1 0.8828 0.6883 0.5255 1
F F38 1 0.9338 0.1042 0.1483 1
F F39 1 0.9354 0.1043 0.6475 1
] | 2.243 | 0.092 | 0.4808 | 0.0871 |
MP | La2Ni2O5 | data_[La8Ni8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8754]
_cell_length_b [7.9674]
_cell_length_c [7.5581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2Ni2O5]
_chemical_formula_sum '[La8 Ni8 O20]'
_cell_volume [471.5986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2471 0.2694 0.2486 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.0000 0.5000 0.0000 1
O O3 8 0.0370 0.2683 0.4552 1
O O4 8 0.2290 0.4567 0.9611 1
O O5 4 0.0000 0.0610 0.7500 1
] | 2.134 | 0.153 | 0.4696 | 0.128 |
MP | Al2B3HO8 | data_[Al8B12H4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [Pnma]
_cell_length_a [7.6854]
_cell_length_b [10.6035]
_cell_length_c [8.9132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al2B3HO8]
_chemical_formula_sum '[Al8 B12 H4 O32]'
_cell_volume [726.3603]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.0622 0.1139 0.0699 1
B B1 8 0.2453 0.0189 0.8009 1
B B2 4 0.2300 0.7500 0.3432 1
H H3 4 0.1758 0.7500 0.8188 1
O O4 8 0.1175 0.0064 0.9122 1
O O5 8 0.1836 0.6385 0.2743 1
O O6 8 0.2043 0.0814 0.2205 1
O O7 4 0.0716 0.7500 0.8820 1
O O8 4 0.1811 0.2500 0.9767 1
] | 5.566 | 0.0 | 0.7001 | 0.0 |
MP | V6O7F5 | data_[V12O14F10]
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 [Cm]
_cell_length_a [9.0617]
_cell_length_b [6.5671]
_cell_length_c [7.3576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V6O7F5]
_chemical_formula_sum '[V12 O14 F10]'
_cell_volume [409.7983]
_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 0.0079 0.0000 0.5067 1
V V1 2 0.1626 0.5000 0.6680 1
V V2 2 0.1957 0.5000 0.1915 1
V V3 2 0.3070 0.0000 0.8281 1
V V4 2 0.3470 0.0000 0.3158 1
V V5 2 0.4964 0.5000 0.0043 1
O O6 4 0.1586 0.2022 0.6620 1
O O7 4 0.3415 0.3049 0.3357 1
O O8 2 0.0708 0.5000 0.3530 1
O O9 2 0.2190 0.0000 0.0291 1
O O10 2 0.2646 0.5000 0.9720 1
F F11 4 0.4962 0.1946 0.9987 1
F F12 2 0.1108 0.0000 0.2998 1
F F13 2 0.3987 0.5000 0.7084 1
F F14 2 0.4269 0.0000 0.6305 1
] | 0.801 | 0.049 | 0.2762 | 0.0535 |
MP | LiMn2(PO4)2 | data_[Li6Mn12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.4734]
_cell_length_b [7.2968]
_cell_length_c [14.6586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMn2(PO4)2]
_chemical_formula_sum '[Li6 Mn12 P12 O48]'
_cell_volume [906.3165]
_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 2 0.1560 0.3222 0.3354 1
Li Li1 2 0.1763 0.1820 0.0096 1
Li Li2 2 0.1802 0.3346 0.6587 1
Mn Mn3 2 0.0056 0.0461 0.1739 1
Mn Mn4 2 0.0121 0.9576 0.8355 1
Mn Mn5 2 0.0244 0.0065 0.4951 1
Mn Mn6 2 0.4823 0.5046 0.9925 1
Mn Mn7 2 0.4854 0.9627 0.3334 1
Mn Mn8 2 0.4988 0.0478 0.6650 1
P P9 2 0.1420 0.7318 0.3258 1
P P10 2 0.1602 0.7583 0.0226 1
P P11 2 0.1904 0.7516 0.6628 1
P P12 2 0.3016 0.2583 0.8408 1
P P13 2 0.3346 0.2379 0.4855 1
P P14 2 0.3624 0.2559 0.1789 1
O O15 2 0.0316 0.7629 0.9443 1
O O16 2 0.0379 0.7423 0.6035 1
O O17 2 0.0382 0.8950 0.2916 1
O O18 2 0.0736 0.5521 0.2825 1
O O19 2 0.1189 0.7154 0.4294 1
O O20 2 0.1243 0.5960 0.0874 1
O O21 2 0.1300 0.7643 0.7670 1
O O22 2 0.1505 0.9433 0.0755 1
O O23 2 0.1715 0.2713 0.5309 1
O O24 2 0.1793 0.2350 0.2056 1
O O25 2 0.1921 0.4294 0.8559 1
O O26 2 0.2110 0.0888 0.8782 1
O O27 2 0.2843 0.5735 0.6534 1
O O28 2 0.2850 0.9225 0.6389 1
O O29 2 0.3176 0.7532 0.2999 1
O O30 2 0.3248 0.7347 0.9825 1
O O31 2 0.3248 0.0570 0.4322 1
O O32 2 0.3454 0.2386 0.7388 1
O O33 2 0.3614 0.3939 0.4159 1
O O34 2 0.3683 0.2759 0.0736 1
O O35 2 0.4264 0.4344 0.2227 1
O O36 2 0.4474 0.2814 0.9012 1
O O37 2 0.4517 0.0877 0.2100 1
O O38 2 0.4623 0.2329 0.5638 1
] | 0.119 | 0.061 | 0.0735 | 0.0635 |
MP | RbC4N3O4 | data_[Rb2C8N6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0364]
_cell_length_b [8.2725]
_cell_length_c [9.9059]
_cell_angle_alpha [72.7135]
_cell_angle_beta [75.4008]
_cell_angle_gamma [83.0979]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbC4N3O4]
_chemical_formula_sum '[Rb2 C8 N6 O8]'
_cell_volume [380.8941]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2715 0.2082 0.2878 1
C C1 2 0.1116 0.1193 0.7337 1
C C2 2 0.1782 0.4096 0.8055 1
C C3 2 0.1820 0.7875 0.0704 1
C C4 2 0.3000 0.2701 0.7095 1
N N5 2 0.0425 0.6430 0.0973 1
N N6 2 0.1040 0.8943 0.1583 1
N N7 2 0.4792 0.7065 0.3760 1
O O8 2 0.1883 0.0314 0.6467 1
O O9 2 0.2603 0.6626 0.4541 1
O O10 2 0.3110 0.5369 0.7678 1
O O11 2 0.3856 0.8173 0.9673 1
] | 1.629 | 0.316 | 0.4108 | 0.2165 |
MP | Pb3(NO4)2 | data_[Pb12N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8501]
_cell_length_b [5.8896]
_cell_length_c [18.9258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pb3(NO4)2]
_chemical_formula_sum '[Pb12 N8 O32]'
_cell_volume [875.0190]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0189 0.7500 0.1571 1
Pb Pb1 4 0.1361 0.7500 0.9680 1
Pb Pb2 4 0.1918 0.7500 0.5842 1
N N3 4 0.1119 0.7500 0.3942 1
N N4 4 0.1591 0.7500 0.7495 1
O O5 8 0.0925 0.0009 0.0675 1
O O6 8 0.1876 0.5632 0.7177 1
O O7 4 0.0361 0.2500 0.5800 1
O O8 4 0.0981 0.7500 0.8114 1
O O9 4 0.1404 0.7500 0.3292 1
O O10 4 0.2424 0.7500 0.4369 1
] | 2.111 | 0.0 | 0.4672 | 0.0 |
MP | K2LiScF6 | data_[K8Li4Sc4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2896]
_cell_length_b [8.2896]
_cell_length_c [8.2896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiScF6]
_chemical_formula_sum '[K8 Li4 Sc4 F24]'
_cell_volume [569.6420]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2456 1
] | 6.773 | 0.0 | 0.7499 | 0.0 |
MP | Fe5(SiO4)3 | data_[Fe40Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Ia-3d]
_cell_length_a [11.8754]
_cell_length_b [11.8754]
_cell_length_c [11.8754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Fe5(SiO4)3]
_chemical_formula_sum '[Fe40 Si24 O96]'
_cell_volume [1674.7433]
_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
[
Fe Fe0 24 0.0000 0.2500 0.1250 1
Fe Fe1 16 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0354 0.0531 0.6574 1
] | 2.439 | 0.051 | 0.4999 | 0.0552 |
MP | Sr4Nd3Ta2Al5O21 | data_[Sr12Nd9Ta6Al15O63]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4649]
_cell_length_b [5.4649]
_cell_length_c [46.9587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr4Nd3Ta2Al5O21]
_chemical_formula_sum '[Sr12 Nd9 Ta6 Al15 O63]'
_cell_volume [1214.5174]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0000 0.0000 0.1425 1
Sr Sr1 6 0.0000 0.0000 0.4256 1
Nd Nd2 6 0.0000 0.0000 0.2895 1
Nd Nd3 3 0.0000 0.0000 0.0000 1
Ta Ta4 6 0.0000 0.0000 0.2149 1
Al Al5 6 0.0000 0.0000 0.0692 1
Al Al6 6 0.0000 0.0000 0.3575 1
Al Al7 3 -0.0000 -0.0000 0.5000 1
O O8 18 0.0037 0.5018 0.5737 1
O O9 18 0.0054 0.5027 0.1430 1
O O10 18 0.0055 0.5027 0.7123 1
O O11 9 0.0000 0.5000 0.0000 1
] | 3.194 | 0.029 | 0.5632 | 0.0354 |
MP | Li(NiO2)2 | data_[Li1Ni2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.8461]
_cell_length_b [4.9165]
_cell_length_c [5.1353]
_cell_angle_alpha [108.6467]
_cell_angle_beta [90.1973]
_cell_angle_gamma [92.2186]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li(NiO2)2]
_chemical_formula_sum '[Li1 Ni2 O4]'
_cell_volume [68.0248]
_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 0.5000 0.0000 0.5000 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
Ni Ni2 1 0.5000 0.5000 0.0000 1
O O3 2 0.0326 0.2443 0.7859 1
O O4 2 0.4843 0.7783 0.7995 1
] | 0.278 | 0.034 | 0.1372 | 0.0402 |
MP | K2Mg2(MoO4)3 | data_[K8Mg8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.9284]
_cell_length_b [10.9284]
_cell_length_c [10.9284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2Mg2(MoO4)3]
_chemical_formula_sum '[K8 Mg8 Mo12 O48]'
_cell_volume [1305.1784]
_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 0.0539 0.0539 0.0539 1
K K1 4 0.1813 0.3187 0.6813 1
Mg Mg2 4 0.1040 0.8960 0.3960 1
Mg Mg3 4 0.1637 0.6637 0.8363 1
Mo Mo4 12 0.0217 0.2111 0.3765 1
O O5 12 0.0142 0.5650 0.7697 1
O O6 12 0.0162 0.0544 0.3252 1
O O7 12 0.0511 0.8070 0.2353 1
O O8 12 0.0956 0.8243 0.7588 1
] | 4.269 | 0.026 | 0.6338 | 0.0325 |
MP | Sr3Pr4O9 | data_[Sr6Pr8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0381]
_cell_length_b [9.2283]
_cell_length_c [9.8146]
_cell_angle_alpha [91.8862]
_cell_angle_beta [97.1052]
_cell_angle_gamma [107.5194]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3Pr4O9]
_chemical_formula_sum '[Sr6 Pr8 O18]'
_cell_volume [601.5543]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0856 0.3221 0.9240 1
Sr Sr1 1 0.0900 0.7367 0.9268 1
Sr Sr2 1 0.5266 0.6245 0.0602 1
Sr Sr3 1 0.6496 0.3454 0.7320 1
Sr Sr4 1 0.7805 0.7757 0.4258 1
Sr Sr5 1 0.8379 0.1990 0.4482 1
Pr Pr6 1 0.1732 0.0568 0.6698 1
Pr Pr7 1 0.1937 0.6384 0.6186 1
Pr Pr8 1 0.3521 0.3281 0.3557 1
Pr Pr9 1 0.3547 0.9361 0.3734 1
Pr Pr10 1 0.5153 0.1688 0.0390 1
Pr Pr11 1 0.6881 0.9270 0.7664 1
Pr Pr12 1 0.9378 0.0032 0.1549 1
Pr Pr13 1 0.9635 0.5275 0.2376 1
O O14 1 0.0103 0.0125 0.9270 1
O O15 1 0.0590 0.0417 0.4200 1
O O16 1 0.1022 0.7243 0.4059 1
O O17 1 0.1248 0.4260 0.4456 1
O O18 1 0.1836 0.5482 0.0873 1
O O19 1 0.2962 0.1204 0.2001 1
O O20 1 0.4299 0.7452 0.8490 1
O O21 1 0.4638 0.3708 0.9354 1
O O22 1 0.4913 0.1966 0.5112 1
O O23 1 0.5033 0.0897 0.8121 1
O O24 1 0.5105 0.8248 0.5525 1
O O25 1 0.6205 0.9327 0.2530 1
O O26 1 0.6300 0.5025 0.3028 1
O O27 1 0.8510 0.2456 0.1305 1
O O28 1 0.8964 0.7432 0.1234 1
O O29 1 0.9209 0.1615 0.6839 1
O O30 1 0.9819 0.5038 0.7706 1
O O31 1 0.9946 0.8133 0.6684 1
] | 2.34 | 0.172 | 0.4904 | 0.1397 |
MP | Na2CoP2O7 | data_[Na4Co2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.8710]
_cell_length_b [7.8710]
_cell_length_c [5.1485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Na2CoP2O7]
_chemical_formula_sum '[Na4 Co2 P4 O14]'
_cell_volume [318.9603]
_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 0.1671 0.6671 0.4906 1
Co Co1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1385 0.3615 0.9283 1
O O3 8 0.0801 0.1957 0.7931 1
O O4 4 0.1397 0.3603 0.2212 1
O O5 2 0.0000 0.5000 0.8171 1
] | 3.092 | 0.009 | 0.5554 | 0.014 |
MP | RbFeAgF6 | data_[Rb4Fe4Ag4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4682]
_cell_length_b [7.7225]
_cell_length_c [10.6479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbFeAgF6]
_chemical_formula_sum '[Rb4 Fe4 Ag4 F24]'
_cell_volume [614.0985]
_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 0.0167 0.2500 0.6342 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.2109 0.2500 0.2524 1
F F3 8 0.1419 0.5162 0.1557 1
F F4 8 0.2167 0.5375 0.9039 1
F F5 4 0.0403 0.7500 0.6681 1
F F6 4 0.0524 0.2500 0.9919 1
] | 0.281 | 0.02 | 0.1382 | 0.0264 |
MP | Zn(C2N3)2 | data_[Zn4C16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7079]
_cell_length_b [7.6923]
_cell_length_c [12.1368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn(C2N3)2]
_chemical_formula_sum '[Zn4 C16 N24]'
_cell_volume [719.6089]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2309 0.7500 0.6516 1
C C1 8 0.2229 0.6011 0.2722 1
C C2 4 0.0817 0.7500 0.9775 1
C C3 4 0.1220 0.2500 0.4747 1
N N4 8 0.2377 0.5415 0.7468 1
N N5 4 0.0178 0.7500 0.5638 1
N N6 4 0.0604 0.2500 0.0576 1
N N7 4 0.1719 0.7500 0.3076 1
N N8 4 0.2309 0.7500 0.0253 1
] | 4.763 | 0.122 | 0.661 | 0.108 |
MP | Li2CePr(MoO4)4 | data_[Li2Ce1Pr1Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Pr 1.1300 1.8500 1.0600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [5.3224]
_cell_length_b [5.3224]
_cell_length_c [11.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Li2CePr(MoO4)4]
_chemical_formula_sum '[Li2 Ce1 Pr1 Mo4 O16]'
_cell_volume [326.8234]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.7501 1
Ce Ce1 1 0.5000 0.5000 0.0000 1
Pr Pr2 1 0.0000 0.0000 0.5000 1
Mo Mo3 2 0.0000 0.5000 0.2497 1
Mo Mo4 1 0.0000 0.0000 0.0000 1
Mo Mo5 1 0.5000 0.5000 0.5000 1
O O6 4 0.1465 0.2577 0.3362 1
O O7 4 0.1495 0.7540 0.9164 1
O O8 4 0.2430 0.6458 0.1634 1
O O9 4 0.2544 0.3515 0.5839 1
] | 0.121 | 0.059 | 0.0744 | 0.0618 |
MP | NaCu2H3(SO5)2 | data_[Na2Cu4H6S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
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 [Cm]
_cell_length_a [8.9453]
_cell_length_b [6.3192]
_cell_length_c [7.6837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaCu2H3(SO5)2]
_chemical_formula_sum '[Na2 Cu4 H6 S4 O20]'
_cell_volume [376.9047]
_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 0.0001 0.5000 0.5001 1
Cu Cu1 4 0.2494 0.2535 0.0019 1
H H2 2 0.2081 0.5000 0.2209 1
H H3 2 0.2927 0.0000 0.7767 1
H H4 2 0.4827 0.0000 0.9917 1
S S5 2 0.0904 0.0000 0.2997 1
S S6 2 0.4100 0.5000 0.7007 1
O O7 4 0.0218 0.1955 0.7573 1
O O8 4 0.4786 0.3045 0.2430 1
O O9 2 0.1567 0.5000 0.0725 1
O O10 2 0.1921 0.0000 0.1938 1
O O11 2 0.2081 0.0000 0.5162 1
O O12 2 0.2921 0.5000 0.4844 1
O O13 2 0.3082 0.5000 0.8066 1
O O14 2 0.3421 0.0000 0.9255 1
] | 0.526 | 0.0 | 0.212 | 0.0 |
MP | SmScS3 | data_[Sm4Sc4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1250]
_cell_length_b [9.5721]
_cell_length_c [6.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmScS3]
_chemical_formula_sum '[Sm4 Sc4 S12]'
_cell_volume [441.1749]
_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 0.0993 0.2500 0.0397 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
S S2 8 0.1883 0.5665 0.8234 1
S S3 4 0.0425 0.7500 0.3637 1
] | 1.849 | 0.0 | 0.4379 | 0.0 |
MP | Li5Nb2Co5O12 | data_[Li10Nb4Co10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1465]
_cell_length_b [9.1733]
_cell_length_c [10.0680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Nb2Co5O12]
_chemical_formula_sum '[Li10 Nb4 Co10 O24]'
_cell_volume [465.6161]
_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 0.2434 0.0714 0.2562 1
Li Li1 4 0.2487 0.4282 0.2584 1
Li Li2 2 0.0000 0.0755 0.5000 1
Nb Nb3 2 0.0000 0.2573 0.0000 1
Nb Nb4 2 0.0000 0.7437 0.5000 1
Co Co5 4 0.2481 0.7452 0.2507 1
Co Co6 2 0.0000 0.4137 0.5000 1
Co Co7 2 0.0000 0.5886 0.0000 1
Co Co8 2 0.0000 0.9244 0.0000 1
O O9 4 0.1057 0.0943 0.8783 1
O O10 4 0.1136 0.5882 0.3807 1
O O11 4 0.1185 0.9031 0.3817 1
O O12 4 0.1192 0.4092 0.8767 1
O O13 4 0.1302 0.7614 0.8803 1
O O14 4 0.1346 0.2476 0.3813 1
] | 0.001 | 0.086 | 0.0017 | 0.0827 |
MP | Ga10Si2O19 | data_[Ga40Si8O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.1832]
_cell_length_b [31.1647]
_cell_length_c [7.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ga10Si2O19]
_chemical_formula_sum '[Ga40 Si8 O76]'
_cell_volume [1529.4330]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.2437 0.9395 0.4971 1
Ga Ga1 8 0.2456 0.3085 0.0045 1
Ga Ga2 4 0.0000 0.0302 0.3447 1
Ga Ga3 4 0.0000 0.1034 0.6659 1
Ga Ga4 4 0.0000 0.1442 0.2013 1
Ga Ga5 4 0.0000 0.2169 0.8187 1
Ga Ga6 4 0.0000 0.3969 0.1646 1
Ga Ga7 4 0.0000 0.4767 0.8200 1
Si Si8 4 0.0000 0.2412 0.1786 1
Si Si9 4 0.0000 0.3801 0.7861 1
O O10 8 0.2212 0.3489 0.8073 1
O O11 8 0.2391 0.7327 0.7001 1
O O12 8 0.2450 0.0283 0.2086 1
O O13 8 0.2473 0.4054 0.2837 1
O O14 4 0.0000 0.0260 0.9185 1
O O15 4 0.0000 0.0829 0.4527 1
O O16 4 0.0000 0.0977 0.0706 1
O O17 4 0.0000 0.1677 0.6428 1
O O18 4 0.0000 0.1953 0.0558 1
O O19 4 0.0000 0.2145 0.3702 1
O O20 4 0.0000 0.2684 0.9532 1
O O21 4 0.0000 0.3401 0.0977 1
O O22 4 0.0000 0.4014 0.6009 1
O O23 4 0.0000 0.4189 0.9352 1
O O24 4 0.0000 0.4716 0.4252 1
] | 2.256 | 0.074 | 0.4821 | 0.0737 |
MP | ZnCdS2 | data_[Zn1Cd1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0108]
_cell_length_b [4.0108]
_cell_length_c [6.6306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnCdS2]
_chemical_formula_sum '[Zn1 Cd1 S2]'
_cell_volume [92.3732]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.9998 1
Cd Cd1 1 0.3333 0.6667 0.5056 1
S S2 1 0.0000 0.0000 0.3546 1
S S3 1 0.3333 0.6667 0.8920 1
] | 1.328 | 0.034 | 0.3689 | 0.0402 |
MP | BaAl2Si3(NO)4 | data_[Ba4Al8Si12N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7761]
_cell_length_b [13.6655]
_cell_length_c [9.5792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaAl2Si3(NO)4]
_chemical_formula_sum '[Ba4 Al8 Si12 N16 O16]'
_cell_volume [756.1250]
_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 0.0167 0.9990 1
Al Al1 4 0.0000 0.2872 0.9610 1
Al Al2 4 0.0000 0.4735 0.7451 1
Si Si3 8 0.2441 0.3267 0.2385 1
Si Si4 4 0.0000 0.2976 0.5138 1
N N5 8 0.2459 0.2891 0.4108 1
N N6 4 0.0000 0.2076 0.6489 1
N N7 4 0.0000 0.2881 0.1541 1
O O8 8 0.2490 0.0500 0.7405 1
O O9 4 0.0000 0.4063 0.8972 1
O O10 4 0.0000 0.4065 0.5888 1
] | 3.552 | 0.0 | 0.5888 | 0.0 |
MP | TlV3O8 | data_[Tl2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1010]
_cell_length_b [8.5602]
_cell_length_c [7.9327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlV3O8]
_chemical_formula_sum '[Tl2 V6 O16]'
_cell_volume [343.6049]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0426 0.2500 0.9400 1
V V1 4 0.4397 0.5538 0.6826 1
V V2 2 0.0730 0.2500 0.4220 1
O O3 4 0.1143 0.6004 0.7298 1
O O4 4 0.3178 0.0870 0.4936 1
O O5 4 0.4325 0.5650 0.1685 1
O O6 2 0.1166 0.7500 0.4268 1
O O7 2 0.4159 0.2500 0.2443 1
] | 2.003 | 0.0 | 0.4555 | 0.0 |
MP | PH10N2O4F | data_[P4H40N8O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3787]
_cell_length_b [8.3670]
_cell_length_c [12.7325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH10N2O4F]
_chemical_formula_sum '[P4 H40 N8 O16 F4]'
_cell_volume [671.3323]
_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 0.1949 0.0779 0.3555 1
H H1 4 0.1288 0.5653 0.3250 1
H H2 4 0.1951 0.7240 0.1209 1
H H3 4 0.1991 0.1005 0.6576 1
H H4 4 0.2036 0.0751 0.9051 1
H H5 4 0.2258 0.6374 0.5236 1
H H6 4 0.2932 0.5938 0.6568 1
H H7 4 0.3113 0.1966 0.5619 1
H H8 4 0.3270 0.2193 0.1864 1
H H9 4 0.4411 0.7235 0.5952 1
H H10 4 0.4625 0.1087 0.6698 1
N N11 4 0.2882 0.6826 0.5989 1
N N12 4 0.3249 0.1738 0.6438 1
O O13 4 0.0441 0.5768 0.1824 1
O O14 4 0.1782 0.5416 0.4009 1
O O15 4 0.2779 0.2225 0.4231 1
O O16 4 0.3308 0.0379 0.2699 1
F F17 4 0.2342 0.5710 0.9378 1
] | 5.152 | 0.013 | 0.6806 | 0.0188 |
MP | In3SnI5 | data_[In24Sn8I40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8271]
_cell_length_b [12.8737]
_cell_length_c [17.8398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [In3SnI5]
_chemical_formula_sum '[In24 Sn8 I40]'
_cell_volume [2895.5919]
_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
[
In In0 8 0.1388 0.3948 0.2511 1
In In1 8 0.1754 0.3809 0.5273 1
In In2 4 0.0000 0.0392 0.2500 1
In In3 4 0.0000 0.2444 0.7500 1
Sn Sn4 8 0.2028 0.1433 0.0859 1
I I5 8 0.0262 0.2225 0.3866 1
I I6 8 0.0543 0.4306 0.8971 1
I I7 8 0.1465 0.0893 0.6053 1
I I8 8 0.2077 0.1144 0.8964 1
I I9 8 0.2440 0.3518 0.7385 1
] | 2.066 | 0.002 | 0.4623 | 0.0042 |
MP | Zr6MnCl14 | data_[Zr24Mn4Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.8619]
_cell_length_b [13.1294]
_cell_length_c [11.9945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Zr6MnCl14]
_chemical_formula_sum '[Zr24 Mn4 Cl56]'
_cell_volume [2340.4504]
_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 16 0.1207 0.4275 0.6217 1
Zr Zr1 8 0.0000 0.1492 0.8934 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Cl Cl3 16 0.1211 0.2388 0.0108 1
Cl Cl4 16 0.1212 0.0876 0.7566 1
Cl Cl5 8 0.0000 0.1543 0.2600 1
Cl Cl6 8 0.2469 0.0000 0.0000 1
Cl Cl7 8 0.2500 0.1528 0.2500 1
] | 0.16 | 0.0 | 0.0918 | 0.0 |
MP | Zn2IrRh | data_[Zn4Ir2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6877]
_cell_length_b [10.3894]
_cell_length_c [14.6291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zn2IrRh]
_chemical_formula_sum '[Zn4 Ir2 Rh2]'
_cell_volume [1472.4042]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2496 0.5000 0.5000 1
Ir Ir1 2 0.0000 0.5000 0.5000 1
Rh Rh2 2 0.0000 0.0000 0.0000 1
] | 0.145 | 2.711 | 0.0853 | 0.7563 |
MP | K2U(SO6)2 | data_[K16U8S16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [12.1336]
_cell_length_b [17.1591]
_cell_length_c [11.1678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [K2U(SO6)2]
_chemical_formula_sum '[K16 U8 S16 O96]'
_cell_volume [2325.1373]
_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 0.1052 0.7354 1
K K1 8 0.0000 0.1896 0.4183 1
U U2 8 0.2500 0.0575 0.2500 1
S S3 16 0.2171 0.1264 0.9366 1
O O4 16 0.1147 0.4453 0.8192 1
O O5 16 0.1494 0.1918 0.8972 1
O O6 16 0.1640 0.3598 0.0707 1
O O7 16 0.1841 0.1063 0.0653 1
O O8 16 0.1857 0.4448 0.3646 1
O O9 8 0.0000 0.2201 0.1575 1
O O10 8 0.2500 0.1875 0.2500 1
] | 0.076 | 0.239 | 0.0522 | 0.1776 |
MP | SmRe3O16 | data_[Sm4Re12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.7151]
_cell_length_b [8.7279]
_cell_length_c [11.5579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SmRe3O16]
_chemical_formula_sum '[Sm4 Re12 O64]'
_cell_volume [1484.3943]
_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 0.1716 0.2689 0.4030 1
Re Re1 4 0.0831 0.8085 0.7625 1
Re Re2 4 0.1710 0.6041 0.1608 1
Re Re3 4 0.1800 0.1014 0.0725 1
O O4 4 0.0249 0.2564 0.3128 1
O O5 4 0.0682 0.2489 0.5749 1
O O6 4 0.0699 0.5481 0.0962 1
O O7 4 0.0706 0.0407 0.0410 1
O O8 4 0.0768 0.5127 0.4306 1
O O9 4 0.0811 0.4132 0.8224 1
O O10 4 0.0837 0.0061 0.7491 1
O O11 4 0.1090 0.7267 0.6299 1
O O12 4 0.1173 0.9942 0.4167 1
O O13 4 0.1536 0.7779 0.2291 1
O O14 4 0.1676 0.7521 0.8627 1
O O15 4 0.1891 0.1327 0.2237 1
O O16 4 0.1977 0.2732 0.0001 1
O O17 4 0.2024 0.4649 0.2656 1
O O18 4 0.2413 0.4605 0.5244 1
O O19 4 0.2417 0.1260 0.5560 1
] | 0.355 | 0.308 | 0.1628 | 0.2127 |
MP | SnPSe3 | data_[Sn4P4Se12]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.9959]
_cell_length_b [7.9038]
_cell_length_c [12.0059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SnPSe3]
_chemical_formula_sum '[Sn4 P4 Se12]'
_cell_volume [546.3126]
_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
[
Sn Sn0 2 0.2554 0.3692 0.7885 1
Sn Sn1 2 0.8016 0.1158 0.2864 1
P P2 2 0.1246 0.1483 0.0640 1
P P3 2 0.8740 0.3577 0.9338 1
Se Se4 2 0.1065 0.4456 0.4408 1
Se Se5 2 0.2755 0.0584 0.9534 1
Se Se6 2 0.3746 0.2552 0.2675 1
Se Se7 2 0.6239 0.2402 0.7339 1
Se Se8 2 0.7057 0.4495 0.0325 1
Se Se9 2 0.9016 0.0575 0.5539 1
] | 1.497 | 0.002 | 0.3932 | 0.0042 |
MP | V4OF11 | data_[V8O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.5268]
_cell_length_b [5.2851]
_cell_length_c [9.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4OF11]
_chemical_formula_sum '[V8 O2 F22]'
_cell_volume [433.3362]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1177 0.1325 0.3824 1
V V1 4 0.1262 0.6255 0.8735 1
O O2 2 0.0000 0.2006 0.5000 1
F F3 4 0.0007 0.3239 0.2001 1
F F4 4 0.0011 0.8222 0.2999 1
F F5 4 0.2466 0.0275 0.2543 1
F F6 4 0.2487 0.4278 0.4492 1
F F7 4 0.2492 0.4270 0.0495 1
F F8 2 0.0000 0.7264 0.0000 1
] | 1.061 | 0.011 | 0.3257 | 0.0164 |
MP | HgC4Br3N | data_[Hg4C16Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.4305]
_cell_length_b [18.9919]
_cell_length_c [8.6663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [HgC4Br3N]
_chemical_formula_sum '[Hg4 C16 Br12 N4]'
_cell_volume [1385.5262]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.1790 0.4792 0.5555 1
Hg Hg1 2 0.2592 0.4639 0.0627 1
C C2 2 0.1349 0.6936 0.9831 1
C C3 2 0.1911 0.0787 0.5293 1
C C4 2 0.2237 0.7452 0.9601 1
C C5 2 0.2656 0.1400 0.5318 1
C C6 2 0.3202 0.7972 0.9391 1
C C7 2 0.3460 0.1978 0.5303 1
C C8 2 0.3702 0.9249 0.9002 1
C C9 2 0.4216 0.2550 0.5287 1
Br Br10 2 0.0230 0.1334 0.9991 1
Br Br11 2 0.1118 0.3814 0.7290 1
Br Br12 2 0.1246 0.3808 0.2298 1
Br Br13 2 0.2917 0.5744 0.4006 1
Br Br14 2 0.3814 0.5482 0.8896 1
Br Br15 2 0.4427 0.8256 0.4719 1
N N16 2 0.1239 0.0234 0.5263 1
N N17 2 0.3451 0.8630 0.9209 1
] | 0.706 | 0.715 | 0.2556 | 0.3716 |
MP | KC2N3 | data_[K4C8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5539]
_cell_length_b [4.0344]
_cell_length_c [12.7368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KC2N3]
_chemical_formula_sum '[K4 C8 N12]'
_cell_volume [439.5452]
_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 0.1245 0.2500 0.8695 1
C C1 4 0.0115 0.2500 0.3722 1
C C2 4 0.2387 0.2500 0.1264 1
N N3 4 0.1076 0.2500 0.0960 1
N N4 4 0.1258 0.7500 0.6718 1
N N5 4 0.1450 0.2500 0.3964 1
] | 4.329 | 0.12 | 0.6372 | 0.1067 |
MP | RbMg30MnO32 | data_[Rb1Mg30Mn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6476]
_cell_length_b [8.6476]
_cell_length_c [8.5705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbMg30MnO32]
_chemical_formula_sum '[Rb1 Mg30 Mn1 O32]'
_cell_volume [640.9095]
_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 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2575 0.2496 1
Mg Mg2 8 0.2508 0.5000 0.2505 1
Mg Mg3 4 0.2510 0.2510 0.0000 1
Mg Mg4 4 0.2533 0.2533 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Mn Mn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2488 0.2488 0.2497 1
O O11 4 0.0000 0.2520 0.0000 1
O O12 4 0.0000 0.2787 0.5000 1
O O13 4 0.0000 0.5000 0.2432 1
O O14 4 0.2506 0.5000 0.0000 1
O O15 4 0.2555 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2175 1
O O17 2 0.5000 0.5000 0.2477 1
] | 1.995 | 0.072 | 0.4546 | 0.0722 |
MP | Hg(C2F3)2 | data_[Hg1C4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1297]
_cell_length_b [5.9252]
_cell_length_c [6.6932]
_cell_angle_alpha [104.5021]
_cell_angle_beta [109.0146]
_cell_angle_gamma [106.4706]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg(C2F3)2]
_chemical_formula_sum '[Hg1 C4 F6]'
_cell_volume [170.7524]
_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 0.0000 0.0000 0.0000 1
C C1 2 0.1936 0.3239 0.7386 1
C C2 2 0.2103 0.1332 0.8084 1
F F3 2 0.0305 0.4539 0.7822 1
F F4 2 0.3303 0.4094 0.6169 1
F F5 2 0.3845 0.0162 0.7451 1
] | 3.599 | 0.477 | 0.5919 | 0.2867 |
MP | Sb2Cl7O6 | data_[Sb16Cl56O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8582]
_cell_length_b [21.9550]
_cell_length_c [17.1128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2Cl7O6]
_chemical_formula_sum '[Sb16 Cl56 O48]'
_cell_volume [3060.8780]
_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
[
Sb Sb0 4 0.1064 0.0364 0.8731 1
Sb Sb1 4 0.1268 0.5617 0.8503 1
Sb Sb2 4 0.1425 0.6798 0.2026 1
Sb Sb3 4 0.1670 0.2015 0.2821 1
Cl Cl4 4 0.0249 0.2197 0.1192 1
Cl Cl5 4 0.0757 0.0796 0.6209 1
Cl Cl6 4 0.1634 0.0992 0.9984 1
Cl Cl7 4 0.1668 0.5570 0.4519 1
Cl Cl8 4 0.2307 0.5889 0.1738 1
Cl Cl9 4 0.2437 0.1917 0.5015 1
Cl Cl10 4 0.2467 0.7462 0.1420 1
Cl Cl11 4 0.2779 0.0089 0.4717 1
Cl Cl12 4 0.2842 0.6480 0.9303 1
Cl Cl13 4 0.3053 0.5488 0.7279 1
Cl Cl14 4 0.3380 0.2130 0.8297 1
Cl Cl15 4 0.3486 0.1294 0.2901 1
Cl Cl16 4 0.3588 0.6896 0.3617 1
Cl Cl17 4 0.3621 0.0487 0.8943 1
O O18 4 0.0002 0.7451 0.2050 1
O O19 4 0.0024 0.6038 0.7234 1
O O20 4 0.0043 0.5049 0.2459 1
O O21 4 0.0051 0.1373 0.2670 1
O O22 4 0.0713 0.1657 0.4517 1
O O23 4 0.1419 0.5203 0.6512 1
O O24 4 0.2427 0.2445 0.0158 1
O O25 4 0.3030 0.1791 0.4374 1
O O26 4 0.3083 0.6116 0.7083 1
O O27 4 0.3214 0.5412 0.8213 1
O O28 4 0.3457 0.1571 0.5854 1
O O29 4 0.4311 0.5129 0.7338 1
] | 0.091 | 0.312 | 0.0599 | 0.2146 |
MP | BHO2 | data_[B24H24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.9566]
_cell_length_b [8.9566]
_cell_length_c [8.9566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [BHO2]
_chemical_formula_sum '[B24 H24 O48]'
_cell_volume [718.4993]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 24 0.0817 0.3080 0.2171 1
H H1 24 0.0684 0.1105 0.6656 1
O O2 24 0.0734 0.3550 0.8225 1
O O3 24 0.0807 0.1683 0.3004 1
] | 7.223 | 0.006 | 0.7663 | 0.0101 |
MP | LaTlGeSe4 | data_[La8Tl8Ge8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.2302]
_cell_length_b [11.6142]
_cell_length_c [19.5756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LaTlGeSe4]
_chemical_formula_sum '[La8 Tl8 Ge8 Se32]'
_cell_volume [1643.8184]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2260 0.1432 0.9338 1
La La1 4 0.2293 0.6423 0.5645 1
Tl Tl2 4 0.1663 0.4947 0.8033 1
Tl Tl3 4 0.1732 0.9910 0.6984 1
Ge Ge4 4 0.2142 0.8047 0.8873 1
Ge Ge5 4 0.2166 0.3044 0.6117 1
Se Se6 4 0.0339 0.2495 0.3167 1
Se Se7 4 0.0343 0.7518 0.1825 1
Se Se8 4 0.0699 0.1564 0.0826 1
Se Se9 4 0.0733 0.6548 0.4173 1
Se Se10 4 0.0947 0.4533 0.1586 1
Se Se11 4 0.0953 0.9550 0.3404 1
Se Se12 4 0.1220 0.8920 0.9955 1
Se Se13 4 0.1247 0.3881 0.5062 1
] | 1.462 | 0.0 | 0.3884 | 0.0 |
MP | Li4TiCrO6 | data_[Li16Ti4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0657]
_cell_length_b [8.7689]
_cell_length_c [9.7979]
_cell_angle_alpha [98.6527]
_cell_angle_beta [94.7279]
_cell_angle_gamma [90.2060]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4TiCrO6]
_chemical_formula_sum '[Li16 Ti4 Cr4 O24]'
_cell_volume [428.7573]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0115 0.8331 0.5005 1
Li Li1 1 0.1271 0.6260 0.2500 1
Li Li2 1 0.2444 0.7510 0.9996 1
Li Li3 1 0.2473 0.4210 0.0008 1
Li Li4 1 0.2574 0.0796 0.9996 1
Li Li5 1 0.3752 0.8740 0.7500 1
Li Li6 1 0.4931 0.6683 0.5005 1
Li Li7 1 0.4947 0.0006 0.4998 1
Li Li8 1 0.5118 0.3324 0.5004 1
Li Li9 1 0.6272 0.1260 0.2501 1
Li Li10 1 0.7474 0.9219 0.0010 1
Li Li11 1 0.7486 0.2495 0.0003 1
Li Li12 1 0.7534 0.5779 0.9987 1
Li Li13 1 0.8754 0.3759 0.7501 1
Li Li14 1 0.9885 0.1668 0.4991 1
Li Li15 1 0.9996 0.4993 0.5008 1
Ti Ti16 1 0.1229 0.2903 0.2496 1
Ti Ti17 1 0.3712 0.2119 0.7494 1
Ti Ti18 1 0.6217 0.7900 0.2492 1
Ti Ti19 1 0.8729 0.0383 0.7496 1
Cr Cr20 1 0.1266 0.9591 0.2503 1
Cr Cr21 1 0.3765 0.5475 0.7509 1
Cr Cr22 1 0.6276 0.4595 0.2506 1
Cr Cr23 1 0.8756 0.7029 0.7502 1
O O24 1 0.0359 0.8902 0.8617 1
O O25 1 0.0649 0.5755 0.8641 1
O O26 1 0.0712 0.2157 0.8643 1
O O27 1 0.1787 0.0343 0.6357 1
O O28 1 0.1852 0.6735 0.6363 1
O O29 1 0.2143 0.3594 0.6376 1
O O30 1 0.2859 0.1389 0.3621 1
O O31 1 0.3248 0.8208 0.3664 1
O O32 1 0.3273 0.4662 0.3622 1
O O33 1 0.4201 0.9286 0.1355 1
O O34 1 0.4319 0.2867 0.1383 1
O O35 1 0.4606 0.6076 0.1354 1
O O36 1 0.5362 0.3979 0.8617 1
O O37 1 0.5650 0.7128 0.8627 1
O O38 1 0.5712 0.0733 0.8659 1
O O39 1 0.6786 0.1765 0.6338 1
O O40 1 0.6854 0.5384 0.6380 1
O O41 1 0.7141 0.8523 0.6375 1
O O42 1 0.7863 0.6390 0.3622 1
O O43 1 0.8252 0.3213 0.3666 1
O O44 1 0.8266 0.9658 0.3617 1
O O45 1 0.9203 0.4288 0.1356 1
O O46 1 0.9313 0.7862 0.1379 1
O O47 1 0.9614 0.1074 0.1358 1
] | 1.281 | 0.014 | 0.3618 | 0.0199 |
MP | KTlBr4 | data_[K4Tl4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [8.1492]
_cell_length_b [10.8423]
_cell_length_c [10.8905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [KTlBr4]
_chemical_formula_sum '[K4 Tl4 Br16]'
_cell_volume [962.2330]
_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 0.1810 0.2500 0.7500 1
Tl Tl1 4 0.2500 0.0000 0.1769 1
Br Br2 8 0.0068 0.5408 0.8186 1
Br Br3 8 0.1490 0.6897 0.4526 1
] | 1.809 | 0.0 | 0.4332 | 0.0 |
MP | Cu2NO6 | data_[Cu4N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3694]
_cell_length_b [5.8710]
_cell_length_c [7.1200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cu2NO6]
_chemical_formula_sum '[Cu4 N2 O12]'
_cell_volume [223.8150]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0004 0.7327 0.0025 1
Cu Cu1 2 0.4944 0.9835 0.0015 1
N N2 2 0.2372 0.5019 0.4185 1
O O3 2 0.0864 0.6197 0.4985 1
O O4 2 0.1120 0.9849 0.1299 1
O O5 2 0.2152 0.4953 0.2355 1
O O6 2 0.3101 0.7287 0.8974 1
O O7 2 0.3112 0.2395 0.8972 1
O O8 2 0.4065 0.3909 0.5030 1
] | 0.017 | 0.05 | 0.0161 | 0.0544 |
MP | Cs4TlSbCl12 | data_[Cs16Tl4Sb4Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [10.7436]
_cell_length_b [10.7436]
_cell_length_c [21.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cs4TlSbCl12]
_chemical_formula_sum '[Cs16 Tl4 Sb4 Cl48]'
_cell_volume [2491.4360]
_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 16 0.2214 0.2500 0.1250 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
Cl Cl3 16 0.0000 0.2258 0.5009 1
Cl Cl4 16 0.0000 0.2463 0.9962 1
Cl Cl5 8 0.0000 0.0000 0.1223 1
Cl Cl6 8 0.0000 0.0000 0.3877 1
] | 0.727 | 0.0 | 0.2603 | 0.0 |
MP | NaP(HO)6 | data_[Na4P4H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6963]
_cell_length_b [7.2513]
_cell_length_c [11.4052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaP(HO)6]
_chemical_formula_sum '[Na4 P4 H24 O24]'
_cell_volume [553.8019]
_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 0.2200 0.8870 0.0790 1
P P1 4 0.0448 0.2187 0.8493 1
H H2 4 0.0111 0.5635 0.1213 1
H H3 4 0.0163 0.9054 0.8453 1
H H4 4 0.0966 0.5204 0.9964 1
H H5 4 0.1122 0.3433 0.2420 1
H H6 4 0.1490 0.5174 0.3191 1
H H7 4 0.2204 0.7333 0.5312 1
O O8 4 0.0261 0.6174 0.0422 1
O O9 4 0.0432 0.4502 0.2753 1
O O10 4 0.0547 0.2347 0.7170 1
O O11 4 0.0731 0.0139 0.8950 1
O O12 4 0.1767 0.7799 0.6135 1
O O13 4 0.1997 0.3356 0.9151 1
] | 5.545 | 0.01 | 0.6991 | 0.0152 |
MP | TlAgAs2PbS5 | data_[Tl10Ag10As20Pb10S50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1317]
_cell_length_b [8.3608]
_cell_length_c [41.5598]
_cell_angle_alpha [90.5606]
_cell_angle_beta [93.0124]
_cell_angle_gamma [114.7072]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlAgAs2PbS5]
_chemical_formula_sum '[Tl10 Ag10 As20 Pb10 S50]'
_cell_volume [2561.7817]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.0243 0.8952 0.2802 1
Tl Tl1 1 0.0677 0.3979 0.3738 1
Tl Tl2 1 0.2247 0.4954 0.4802 1
Tl Tl3 1 0.2677 0.9979 0.5738 1
Tl Tl4 1 0.3354 0.7983 0.0242 1
Tl Tl5 1 0.4247 0.0953 0.6802 1
Tl Tl6 1 0.4677 0.5980 0.7737 1
Tl Tl7 1 0.6250 0.6959 0.8802 1
Tl Tl8 1 0.6677 0.1991 0.9720 1
Tl Tl9 1 0.8678 0.7990 0.1736 1
Ag Ag10 1 0.0693 0.3968 0.1820 1
Ag Ag11 1 0.1299 0.2041 0.0177 1
Ag Ag12 1 0.2720 0.9987 0.3823 1
Ag Ag13 1 0.3245 0.8056 0.2186 1
Ag Ag14 1 0.4721 0.5989 0.5823 1
Ag Ag15 1 0.5234 0.4044 0.4188 1
Ag Ag16 1 0.6720 0.1989 0.7822 1
Ag Ag17 1 0.7236 0.0048 0.6188 1
Ag Ag18 1 0.8694 0.7903 0.9813 1
Ag Ag19 1 0.9239 0.6050 0.8187 1
As As20 1 0.0178 0.2741 0.5637 1
As As21 1 0.0427 0.1147 0.9248 1
As As22 1 0.1624 0.4921 0.2721 1
As As23 1 0.1893 0.3410 0.6385 1
As As24 1 0.2179 0.8745 0.7637 1
As As25 1 0.2356 0.7012 0.1279 1
As As26 1 0.3628 0.0915 0.4724 1
As As27 1 0.3891 0.9409 0.8387 1
As As28 1 0.4149 0.4676 0.9631 1
As As29 1 0.4411 0.3110 0.3255 1
As As30 1 0.5630 0.6916 0.6724 1
As As31 1 0.5887 0.5388 0.0384 1
As As32 1 0.6170 0.0685 0.1625 1
As As33 1 0.6412 0.9101 0.5253 1
As As34 1 0.7629 0.2911 0.8722 1
As As35 1 0.7897 0.1412 0.2385 1
As As36 1 0.8178 0.6742 0.3638 1
As As37 1 0.8411 0.5104 0.7253 1
As As38 1 0.9631 0.8934 0.0734 1
As As39 1 0.9893 0.7409 0.4385 1
Pb Pb40 1 0.1384 0.1603 0.8280 1
Pb Pb41 1 0.1671 0.6885 0.9182 1
Pb Pb42 1 0.3610 0.3023 0.1172 1
Pb Pb43 1 0.5327 0.3608 0.2286 1
Pb Pb44 1 0.5672 0.8932 0.3179 1
Pb Pb45 1 0.7374 0.9599 0.4276 1
Pb Pb46 1 0.7666 0.4929 0.5177 1
Pb Pb47 1 0.8363 0.3013 0.0801 1
Pb Pb48 1 0.9375 0.5601 0.6275 1
Pb Pb49 1 0.9672 0.0934 0.7177 1
S S50 1 0.0157 0.5906 0.2341 1
S S51 1 0.0213 0.0527 0.6487 1
S S52 1 0.0310 0.9464 0.8801 1
S S53 1 0.0321 0.1324 0.2156 1
S S54 1 0.0801 0.7743 0.7118 1
S S55 1 0.1180 0.8470 0.4898 1
S S56 1 0.1602 0.4636 0.9835 1
S S57 1 0.1620 0.5612 0.5548 1
S S58 1 0.1713 0.9941 0.9619 1
S S59 1 0.1972 0.6599 0.3175 1
S S60 1 0.2165 0.1899 0.4343 1
S S61 1 0.2167 0.5308 0.0835 1
S S62 1 0.2212 0.6528 0.8488 1
S S63 1 0.2312 0.7326 0.4155 1
S S64 1 0.2844 0.3708 0.9100 1
S S65 1 0.3180 0.4471 0.6898 1
S S66 1 0.3626 0.1613 0.7547 1
S S67 1 0.3679 0.0789 0.1857 1
S S68 1 0.3803 0.5992 0.1648 1
S S69 1 0.3968 0.2601 0.5176 1
S S70 1 0.4167 0.7899 0.6342 1
S S71 1 0.4280 0.2498 0.0503 1
S S72 1 0.4311 0.3325 0.6155 1
S S73 1 0.4321 0.1474 0.2801 1
S S74 1 0.4739 0.9636 0.1120 1
S S75 1 0.5184 0.0470 0.8899 1
S S76 1 0.5615 0.6737 0.3856 1
S S77 1 0.5649 0.7567 0.9552 1
S S78 1 0.5750 0.1954 0.3618 1
S S79 1 0.5969 0.8602 0.7176 1
S S80 1 0.6173 0.3900 0.8342 1
S S81 1 0.6224 0.8534 0.2490 1
S S82 1 0.6307 0.9325 0.8156 1
S S83 1 0.6326 0.7474 0.4799 1
S S84 1 0.6802 0.5743 0.3118 1
S S85 1 0.7210 0.6411 0.0905 1
S S86 1 0.7619 0.2740 0.5855 1
S S87 1 0.7699 0.3530 0.1501 1
S S88 1 0.7751 0.7950 0.5617 1
S S89 1 0.7966 0.4610 0.9173 1
S S90 1 0.8212 0.4525 0.4486 1
S S91 1 0.8244 0.0052 0.0369 1
S S92 1 0.8325 0.3475 0.6799 1
S S93 1 0.8349 0.5292 0.0174 1
S S94 1 0.8801 0.1742 0.5117 1
S S95 1 0.9186 0.2478 0.2898 1
S S96 1 0.9618 0.9611 0.3549 1
S S97 1 0.9622 0.8747 0.7856 1
S S98 1 0.9749 0.3953 0.7617 1
S S99 1 0.9868 0.0681 0.1176 1
] | 1.131 | 0.025 | 0.3377 | 0.0315 |
MP | LiClO4 | data_[Li4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7702]
_cell_length_b [6.9940]
_cell_length_c [4.9280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiClO4]
_chemical_formula_sum '[Li4 Cl4 O16]'
_cell_volume [302.2787]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Cl Cl1 4 0.1823 0.2500 0.9599 1
O O2 8 0.1294 0.0785 0.8233 1
O O3 4 0.1284 0.2500 0.2396 1
O O4 4 0.1496 0.7500 0.4548 1
] | 5.745 | 0.0 | 0.7081 | 0.0 |
MP | CoH20S2(NO7)2 | data_[Co2H40S4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3108]
_cell_length_b [12.6349]
_cell_length_c [9.2794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH20S2(NO7)2]
_chemical_formula_sum '[Co2 H40 S4 N4 O28]'
_cell_volume [705.3358]
_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 0.0000 0.0000 0.0000 1
H H1 4 0.0055 0.6854 0.3608 1
H H2 4 0.0530 0.0988 0.2686 1
H H3 4 0.0959 0.6250 0.7486 1
H H4 4 0.2019 0.6659 0.0625 1
H H5 4 0.3238 0.1453 0.0273 1
H H6 4 0.3243 0.5930 0.7169 1
H H7 4 0.3396 0.0598 0.9065 1
H H8 4 0.3689 0.5720 0.1706 1
H H9 4 0.4020 0.7010 0.2266 1
H H10 4 0.4709 0.6626 0.0732 1
S S11 4 0.2587 0.1374 0.5928 1
N N12 4 0.3604 0.6506 0.1342 1
O O13 4 0.0378 0.6116 0.3381 1
O O14 4 0.0472 0.1773 0.6161 1
O O15 4 0.1657 0.6110 0.6685 1
O O16 4 0.2115 0.0771 0.4501 1
O O17 4 0.3020 0.0689 0.0018 1
O O18 4 0.3789 0.0669 0.7224 1
O O19 4 0.4086 0.2291 0.5896 1
] | 0.474 | 0.021 | 0.1979 | 0.0275 |
MP | MnAl(WO4)2 | data_[Mn2Al2W4O16]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.1219]
_cell_length_b [5.6721]
_cell_length_c [10.4804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [MnAl(WO4)2]
_chemical_formula_sum '[Mn2 Al2 W4 O16]'
_cell_volume [269.4011]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5037 0.1511 0.7524 1
Al Al1 2 0.0027 0.1572 0.2549 1
W W2 2 0.2457 0.3380 0.0040 1
W W3 2 0.7450 0.3293 0.4989 1
O O4 2 0.1935 0.3835 0.6068 1
O O5 2 0.2035 0.1441 0.1379 1
O O6 2 0.2539 0.1083 0.8758 1
O O7 2 0.2988 0.3836 0.3808 1
O O8 2 0.6807 0.3801 0.1103 1
O O9 2 0.7591 0.1036 0.6316 1
O O10 2 0.7886 0.1391 0.3550 1
O O11 2 0.8249 0.3900 0.8917 1
] | 1.721 | 0.058 | 0.4225 | 0.061 |
MP | Li3Ti2Mn3O10 | data_[Li3Ti2Mn3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0839]
_cell_length_b [5.2436]
_cell_length_c [7.7746]
_cell_angle_alpha [75.8386]
_cell_angle_beta [75.1128]
_cell_angle_gamma [80.5363]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Ti2Mn3O10]
_chemical_formula_sum '[Li3 Ti2 Mn3 O10]'
_cell_volume [193.0705]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4913 0.2316 0.6001 1
Li Li1 1 0.0000 0.5000 0.5000 1
Ti Ti2 2 0.0298 0.8796 0.6828 1
Mn Mn3 2 0.0096 0.6877 0.1049 1
Mn Mn4 1 0.5000 0.0000 0.0000 1
O O5 2 0.1948 0.3402 0.0720 1
O O6 2 0.2108 0.1197 0.4753 1
O O7 2 0.2254 0.5676 0.6474 1
O O8 2 0.2365 0.9953 0.8468 1
O O9 2 0.2563 0.8112 0.2145 1
] | 0.961 | 0.043 | 0.3077 | 0.0483 |
MP | TaAlTc2 | data_[Ta2Al2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5035]
_cell_length_b [10.8585]
_cell_length_c [15.3543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaAlTc2]
_chemical_formula_sum '[Ta2 Al2 Tc4]'
_cell_volume [1584.4647]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.5000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.2362 0.5000 0.5000 1
] | 0.327 | 3.98 | 0.1537 | 0.8893 |
MP | K8La(PS4)4 | data_[K16La2P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [8.9525]
_cell_length_b [9.8470]
_cell_length_c [18.3778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [K8La(PS4)4]
_chemical_formula_sum '[K16 La2 P8 S32]'
_cell_volume [1620.0953]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1320 0.7422 0.5799 1
K K1 4 0.0000 0.0000 0.2342 1
K K2 4 0.0000 0.5000 0.2449 1
La La3 2 0.0000 0.5000 0.0000 1
P P4 8 0.2067 0.2548 0.1265 1
S S5 8 0.0186 0.2658 0.8936 1
S S6 8 0.1940 0.4138 0.5840 1
S S7 8 0.2059 0.0771 0.5750 1
S S8 8 0.2477 0.2554 0.2363 1
] | 0.031 | 0.041 | 0.0259 | 0.0465 |
MP | Cs3P6N11 | data_[Cs12P24N44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [10.7683]
_cell_length_b [10.7683]
_cell_length_c [10.7683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Cs3P6N11]
_chemical_formula_sum '[Cs12 P24 N44]'
_cell_volume [1248.6458]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0198 0.4802 0.5198 1
Cs Cs1 4 0.1250 0.6250 0.8750 1
P P2 24 0.0420 0.4491 0.1816 1
N N3 24 0.0076 0.3343 0.2747 1
N N4 12 0.0677 0.8750 0.6823 1
N N5 8 0.0578 0.9422 0.4422 1
] | 4.218 | 0.0 | 0.6308 | 0.0 |
MP | Y4Cu7O16 | data_[Y8Cu14O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2258]
_cell_length_b [10.1244]
_cell_length_c [10.2633]
_cell_angle_alpha [101.3958]
_cell_angle_beta [96.9568]
_cell_angle_gamma [97.5523]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y4Cu7O16]
_chemical_formula_sum '[Y8 Cu14 O32]'
_cell_volume [621.4228]
_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
[
Y Y0 2 0.0877 0.6931 0.5263 1
Y Y1 2 0.1512 0.8069 0.2200 1
Y Y2 2 0.3450 0.1820 0.2843 1
Y Y3 2 0.3978 0.3146 0.9664 1
Cu Cu4 2 0.1350 0.7536 0.8787 1
Cu Cu5 2 0.2341 0.0006 0.7384 1
Cu Cu6 2 0.2390 0.4990 0.2424 1
Cu Cu7 2 0.2528 0.4982 0.7492 1
Cu Cu8 2 0.3671 0.2534 0.6269 1
Cu Cu9 1 0.0000 0.0000 0.0000 1
Cu Cu10 1 0.5000 0.0000 0.0000 1
Cu Cu11 1 0.5000 0.0000 0.5000 1
Cu Cu12 1 0.5000 0.5000 0.5000 1
O O13 2 0.0111 0.4855 0.3498 1
O O14 2 0.0451 0.8356 0.7343 1
O O15 2 0.0744 0.1874 0.6096 1
O O16 2 0.1205 0.3884 0.8488 1
O O17 2 0.1365 0.1016 0.8880 1
O O18 2 0.1692 0.3174 0.1424 1
O O19 2 0.2282 0.6838 0.0225 1
O O20 2 0.2605 0.0046 0.3785 1
O O21 2 0.2637 0.9881 0.0983 1
O O22 2 0.2965 0.3378 0.4852 1
O O23 2 0.3265 0.6763 0.3538 1
O O24 2 0.3482 0.8928 0.6008 1
O O25 2 0.3877 0.6080 0.6412 1
O O26 2 0.4314 0.8243 0.8907 1
O O27 2 0.4400 0.1614 0.7605 1
O O28 2 0.4822 0.5111 0.1476 1
] | 0.006 | 0.014 | 0.007 | 0.0199 |
MP | Mg30AlCuO32 | data_[Mg30Al1Cu1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.4965]
_cell_length_b [8.4965]
_cell_length_c [8.5337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30AlCuO32]
_chemical_formula_sum '[Mg30 Al1 Cu1 O32]'
_cell_volume [616.0554]
_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
[
Mg Mg0 8 0.0000 0.2481 0.2532 1
Mg Mg1 8 0.2497 0.5000 0.2511 1
Mg Mg2 4 0.2482 0.2482 0.5000 1
Mg Mg3 4 0.2500 0.2500 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Al Al8 1 0.0000 0.0000 0.0000 1
Cu Cu9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2494 0.2494 0.2496 1
O O11 4 0.0000 0.2389 0.0000 1
O O12 4 0.0000 0.2596 0.5000 1
O O13 4 0.0000 0.5000 0.2459 1
O O14 4 0.2485 0.5000 0.0000 1
O O15 4 0.2511 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2188 1
O O17 2 0.5000 0.5000 0.2486 1
] | 1.228 | 0.024 | 0.3535 | 0.0305 |
MP | K6Na14MgTl18 | data_[K6Na14Mg1Tl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [10.8221]
_cell_length_b [10.8221]
_cell_length_c [10.8221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [K6Na14MgTl18]
_chemical_formula_sum '[K6 Na14 Mg1 Tl18]'
_cell_volume [1267.4470]
_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 6 0.0000 0.5000 0.1875 1
Na Na1 8 0.2810 0.2810 0.2810 1
Na Na2 6 0.0000 0.3298 0.5000 1
Mg Mg3 1 0.0000 0.0000 0.0000 1
Tl Tl4 12 0.0000 0.1544 0.2534 1
Tl Tl5 6 0.2790 0.5000 0.5000 1
] | 0.025 | 0.0 | 0.0219 | 0.0 |
MP | CsPPb(IF3)2 | data_[Cs1P1Pb1I2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.2964]
_cell_length_b [6.2964]
_cell_length_c [8.6029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsPPb(IF3)2]
_chemical_formula_sum '[Cs1 P1 Pb1 I2 F6]'
_cell_volume [341.0586]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
P P1 1 0.0000 0.0000 0.5000 1
Pb Pb2 1 0.0000 0.0000 0.0000 1
I I3 2 0.0000 0.5000 0.0000 1
F F4 4 0.0000 0.2597 0.5000 1
F F5 2 0.0000 0.0000 0.3081 1
] | 1.791 | 0.08 | 0.4311 | 0.0783 |
MP | Sr2ScBiO6 | data_[Sr8Sc4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3510]
_cell_length_b [8.3510]
_cell_length_c [8.3510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2ScBiO6]
_chemical_formula_sum '[Sr8 Sc4 Bi4 O24]'
_cell_volume [582.3904]
_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
Sc Sc1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2515 1
] | 1.795 | 0.003 | 0.4315 | 0.0058 |
MP | Li3V8O16 | data_[Li6V16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4924]
_cell_length_b [8.5212]
_cell_length_c [10.2846]
_cell_angle_alpha [65.8173]
_cell_angle_beta [65.7074]
_cell_angle_gamma [89.3722]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V8O16]
_chemical_formula_sum '[Li6 V16 O32]'
_cell_volume [607.6094]
_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 0.1239 0.8743 0.2390 1
Li Li1 1 0.3163 0.5674 0.6168 1
Li Li2 1 0.5610 0.3120 0.1234 1
Li Li3 1 0.5999 0.8609 0.7597 1
Li Li4 1 0.6955 0.4432 0.3723 1
Li Li5 1 0.9399 0.1914 0.8755 1
V V6 1 0.0062 0.4958 0.4962 1
V V7 1 0.0077 0.5035 0.9923 1
V V8 1 0.1248 0.3729 0.2521 1
V V9 1 0.1360 0.8725 0.7531 1
V V10 1 0.2554 0.2606 0.9971 1
V V11 1 0.2567 0.2550 0.4986 1
V V12 1 0.3700 0.1338 0.7500 1
V V13 1 0.3814 0.6286 0.2331 1
V V14 1 0.4985 0.0076 0.4957 1
V V15 1 0.5063 0.0076 0.0008 1
V V16 1 0.6286 0.3784 0.7472 1
V V17 1 0.6329 0.8804 0.2448 1
V V18 1 0.7398 0.7471 0.5017 1
V V19 1 0.7555 0.7491 0.9967 1
V V20 1 0.8706 0.1305 0.2593 1
V V21 1 0.8900 0.6308 0.7373 1
O O22 1 0.0099 0.2712 0.0083 1
O O23 1 0.0220 0.2821 0.4850 1
O O24 1 0.1098 0.6265 0.7583 1
O O25 1 0.1183 0.1520 0.2340 1
O O26 1 0.1304 0.6057 0.2639 1
O O27 1 0.1535 0.1268 0.7436 1
O O28 1 0.2307 0.4746 0.0130 1
O O29 1 0.2476 0.5014 0.4787 1
O O30 1 0.2647 0.0387 0.9950 1
O O31 1 0.2691 0.0080 0.5169 1
O O32 1 0.3501 0.3801 0.2545 1
O O33 1 0.3755 0.9072 0.7381 1
O O34 1 0.3845 0.3629 0.7593 1
O O35 1 0.3965 0.8775 0.2184 1
O O36 1 0.4887 0.2345 0.5124 1
O O37 1 0.4968 0.2485 0.9862 1
O O38 1 0.5198 0.7693 0.4839 1
O O39 1 0.5259 0.7723 0.9960 1
O O40 1 0.5865 0.1199 0.7731 1
O O41 1 0.6333 0.6503 0.2225 1
O O42 1 0.6341 0.1099 0.2599 1
O O43 1 0.6606 0.6358 0.7255 1
O O44 1 0.7155 0.9811 0.5068 1
O O45 1 0.7383 0.9842 0.0043 1
O O46 1 0.7616 0.5114 0.5086 1
O O47 1 0.7766 0.5202 0.9765 1
O O48 1 0.8642 0.8823 0.2804 1
O O49 1 0.8721 0.3976 0.7361 1
O O50 1 0.8848 0.8451 0.7700 1
O O51 1 0.9033 0.3769 0.2367 1
O O52 1 0.9848 0.7208 0.5132 1
O O53 1 0.9945 0.7244 0.9903 1
] | 1.093 | 0.061 | 0.3313 | 0.0635 |
MP | Ce2(MoO4)3 | data_[Ce8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6414]
_cell_length_b [11.5538]
_cell_length_c [11.9474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce2(MoO4)3]
_chemical_formula_sum '[Ce8 Mo12 O48]'
_cell_volume [1000.7131]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1718 0.3763 0.0903 1
Mo Mo1 8 0.1635 0.1253 0.5773 1
Mo Mo2 4 0.0000 0.3759 0.7500 1
O O3 8 0.0245 0.0473 0.8975 1
O O4 8 0.0599 0.2249 0.4606 1
O O5 8 0.1315 0.2958 0.8886 1
O O6 8 0.1512 0.4593 0.4554 1
O O7 8 0.1698 0.4676 0.7146 1
O O8 8 0.2358 0.2978 0.2876 1
] | 0.013 | 0.067 | 0.013 | 0.0682 |
MP | Li2MgNi3O8 | data_[Li4Mg2Ni6O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8449]
_cell_length_b [5.6783]
_cell_length_c [5.8572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2MgNi3O8]
_chemical_formula_sum '[Li4 Mg2 Ni6 O16]'
_cell_volume [271.4173]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
Ni Ni3 4 0.2500 0.2500 0.0000 1
Ni Ni4 2 0.0000 0.5000 0.0000 1
O O5 8 0.0208 0.2641 0.7897 1
O O6 4 0.2334 0.5000 0.1954 1
O O7 4 0.2472 0.0000 0.2059 1
] | 0.847 | 0.065 | 0.2856 | 0.0667 |
MP | KAlSi3O8 | data_[K2Al2Si6O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.2567]
_cell_length_b [2.7522]
_cell_length_c [9.4154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.1248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KAlSi3O8]
_chemical_formula_sum '[K2 Al2 Si6 O16]'
_cell_volume [246.5851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0003 0.5000 0.9986 1
Al Al1 2 0.1501 0.5000 0.8149 1
Si Si2 2 0.1626 0.0000 0.5151 1
Si Si3 2 0.3326 0.5000 0.4825 1
Si Si4 2 0.3473 0.0000 0.1789 1
O O5 2 0.0411 0.5000 0.3775 1
O O6 2 0.1621 0.0000 0.9647 1
O O7 2 0.1663 0.0000 0.6995 1
O O8 2 0.2016 0.0000 0.3567 1
O O9 2 0.2912 0.5000 0.6316 1
O O10 2 0.3379 0.5000 0.2989 1
O O11 2 0.3569 0.5000 0.0664 1
O O12 2 0.4499 0.0000 0.6147 1
] | 5.458 | 0.189 | 0.6952 | 0.1497 |
MP | TeC4S4(N2F)4 | data_[Te4C16S16N32F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8113]
_cell_length_b [8.5108]
_cell_length_c [22.4006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TeC4S4(N2F)4]
_chemical_formula_sum '[Te4 C16 S16 N32 F16]'
_cell_volume [1832.5279]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2500 0.2500 0.0000 1
C C1 8 0.1036 0.4525 0.8590 1
C C2 8 0.1153 0.0598 0.3794 1
S S3 8 0.2148 0.0959 0.1047 1
S S4 8 0.2239 0.4559 0.5194 1
N N5 8 0.0096 0.3743 0.8789 1
N N6 8 0.0749 0.4370 0.3141 1
N N7 8 0.0868 0.0116 0.3290 1
N N8 8 0.1346 0.1078 0.4366 1
F F9 8 0.1816 0.2056 0.1599 1
F F10 8 0.1994 0.3785 0.3021 1
] | 0.294 | 0.982 | 0.1427 | 0.4494 |
MP | Ir(C2N3)3 | data_[Ir4C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.1383]
_cell_length_b [13.7037]
_cell_length_c [11.5486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ir(C2N3)3]
_chemical_formula_sum '[Ir4 C24 N36]'
_cell_volume [1129.6884]
_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
[
Ir Ir0 4 0.0000 0.2809 0.2500 1
C C1 16 0.1585 0.1440 0.6005 1
C C2 8 0.1584 0.3662 0.7500 1
N N3 16 0.1911 0.6636 0.6353 1
N N4 8 0.0000 0.1188 0.5562 1
N N5 8 0.1915 0.1694 0.2500 1
N N6 4 0.0000 0.4116 0.7500 1
] | 0.963 | 0.388 | 0.3081 | 0.2495 |
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