Database
stringclasses 1
value | Reduced Formula
stringlengths 1
22
| CIF
stringlengths 841
6.86k
| Bandgap (eV)
stringlengths 3
5
| norm_Bandgap
stringlengths 3
22
|
|---|---|---|---|---|
MP | K2TmPCO7 | data_[K4Tm2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8218]
_cell_length_b [7.0728]
_cell_length_c [9.9506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2TmPCO7]
_chemical_formula_sum '[K4 Tm2 P2 C2 O14]'
_cell_volume [409.5348]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2472 0.5128 0.2243 1
Tm Tm1 2 0.2209 0.7500 0.6341 1
P P2 2 0.2876 0.2500 0.5685 1
C C3 2 0.2711 0.7500 0.9056 1
O O4 4 0.2336 0.0683 0.6487 1
O O5 2 0.0665 0.7500 0.8447 1
O O6 2 0.1411 0.2500 0.4336 1
O O7 2 0.3017 0.7500 0.0314 1
O O8 2 0.4449 0.7500 0.8219 1
O O9 2 0.4513 0.7500 0.4650 1
] | 4.617 | 0.5093215664644236 |
MP | PrErS3 | data_[Pr8Er8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0504]
_cell_length_b [3.9755]
_cell_length_c [21.5871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrErS3]
_chemical_formula_sum '[Pr8 Er8 S24]'
_cell_volume [929.3184]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0922 0.7500 0.8631 1
Pr Pr1 2 0.2009 0.7500 0.5352 1
Pr Pr2 2 0.3032 0.2500 0.2350 1
Pr Pr3 2 0.3076 0.7500 0.7311 1
Er Er4 2 0.0290 0.7500 0.3514 1
Er Er5 2 0.1789 0.7500 0.0469 1
Er Er6 2 0.4478 0.7500 0.4171 1
Er Er7 2 0.4767 0.2500 0.9112 1
S S8 2 0.0382 0.7500 0.7285 1
S S9 2 0.0576 0.2500 0.4445 1
S S10 2 0.0851 0.2500 0.9629 1
S S11 2 0.1240 0.7500 0.1642 1
S S12 2 0.2047 0.2500 0.6328 1
S S13 2 0.2523 0.2500 0.8249 1
S S14 2 0.2542 0.7500 0.3242 1
S S15 2 0.3414 0.2500 0.1000 1
S S16 2 0.3557 0.2500 0.4850 1
S S17 2 0.3637 0.7500 0.9637 1
S S18 2 0.4524 0.7500 0.6333 1
S S19 2 0.4950 0.7500 0.2216 1
] | 0.639 | 0.07049089906232764 |
MP | Ti(SnO2)2 | data_[Ti4Sn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.6194]
_cell_length_b [8.6194]
_cell_length_c [6.0055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Ti(SnO2)2]
_chemical_formula_sum '[Ti4 Sn8 O16]'
_cell_volume [446.1679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.5000 0.2500 1
Sn Sn1 8 0.1471 0.8368 0.5000 1
O O2 8 0.0974 0.3810 0.5000 1
O O3 8 0.1630 0.6630 0.2500 1
] | 1.077 | 0.11880860452289024 |
MP | TiMoW2 | data_[Ti2Mo2W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1050]
_cell_length_b [10.8760]
_cell_length_c [15.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiMoW2]
_chemical_formula_sum '[Ti2 Mo2 W4]'
_cell_volume [1520.1473]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Mo Mo1 2 0.0000 0.5000 0.5000 1
W W2 4 0.2471 0.5000 0.5000 1
] | 0.046 | 0.0050744622173193605 |
MP | BaCa2I6 | data_[Ba2Ca4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.1989]
_cell_length_b [8.5885]
_cell_length_c [14.2967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaCa2I6]
_chemical_formula_sum '[Ba2 Ca4 I12]'
_cell_volume [835.0315]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0584 0.3298 0.5227 1
Ca Ca1 2 0.2662 0.2643 0.2497 1
Ca Ca2 2 0.7679 0.2247 0.7509 1
I I3 2 0.1376 0.4137 0.7990 1
I I4 2 0.3900 0.0324 0.6771 1
I I5 2 0.5095 0.4693 0.1858 1
I I6 2 0.6326 0.2074 0.4962 1
I I7 2 0.8999 0.2890 0.9991 1
I I8 2 0.9904 0.0966 0.3044 1
] | 3.945 | 0.4351902923331495 |
MP | In2Br3 | data_[In64Br96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.3445]
_cell_length_b [13.2295]
_cell_length_c [33.0514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [In2Br3]
_chemical_formula_sum '[In64 Br96]'
_cell_volume [5834.9180]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0546 0.8601 0.9182 1
In In1 2 0.0548 0.8618 0.4194 1
In In2 2 0.0553 0.8637 0.8345 1
In In3 2 0.0561 0.8631 0.3356 1
In In4 2 0.0789 0.7299 0.6254 1
In In5 2 0.0804 0.7295 0.1266 1
In In6 2 0.0935 0.0600 0.6213 1
In In7 2 0.0990 0.0610 0.1225 1
In In8 2 0.1288 0.5656 0.2852 1
In In9 2 0.1294 0.5661 0.7815 1
In In10 2 0.1553 0.5499 0.9749 1
In In11 2 0.2192 0.0990 0.4753 1
In In12 2 0.2263 0.1036 0.9756 1
In In13 2 0.2360 0.2119 0.6214 1
In In14 2 0.2390 0.2152 0.1206 1
In In15 2 0.2479 0.4383 0.5147 1
In In16 2 0.2528 0.0620 0.2649 1
In In17 2 0.2529 0.0619 0.7648 1
In In18 2 0.2638 0.2880 0.3714 1
In In19 2 0.2641 0.2882 0.8718 1
In In20 2 0.2802 0.4019 0.2241 1
In In21 2 0.2819 0.4000 0.7254 1
In In22 2 0.3722 0.9338 0.5352 1
In In23 2 0.3753 0.9328 0.0345 1
In In24 2 0.4062 0.4400 0.3712 1
In In25 2 0.4066 0.4397 0.8708 1
In In26 2 0.4210 0.7704 0.3755 1
In In27 2 0.4249 0.7725 0.8762 1
In In28 2 0.4442 0.6361 0.5855 1
In In29 2 0.4444 0.6326 0.0845 1
In In30 2 0.4448 0.6381 0.1685 1
In In31 2 0.4454 0.6383 0.6693 1
Br Br32 2 0.0000 0.5371 0.5497 1
Br Br33 2 0.0073 0.0409 0.9465 1
Br Br34 2 0.0152 0.0399 0.8026 1
Br Br35 2 0.0157 0.0391 0.3030 1
Br Br36 2 0.0512 0.2387 0.0378 1
Br Br37 2 0.0553 0.2402 0.7069 1
Br Br38 2 0.0555 0.2393 0.2075 1
Br Br39 2 0.0583 0.2433 0.5381 1
Br Br40 2 0.0970 0.5924 0.8782 1
Br Br41 2 0.0992 0.5900 0.3816 1
Br Br42 2 0.1131 0.9448 0.6855 1
Br Br43 2 0.1138 0.9435 0.1860 1
Br Br44 2 0.1206 0.9363 0.0616 1
Br Br45 2 0.1260 0.9336 0.5617 1
Br Br46 2 0.1390 0.3026 0.3110 1
Br Br47 2 0.1396 0.3031 0.8111 1
Br Br48 2 0.1401 0.3014 0.4336 1
Br Br49 2 0.1406 0.3044 0.9340 1
Br Br50 2 0.2108 0.4088 0.1250 1
Br Br51 2 0.2125 0.4082 0.6243 1
Br Br52 2 0.2287 0.8254 0.3011 1
Br Br53 2 0.2288 0.8254 0.8009 1
Br Br54 2 0.2336 0.8347 0.9489 1
Br Br55 2 0.2350 0.8396 0.4487 1
Br Br56 2 0.2650 0.6604 0.1987 1
Br Br57 2 0.2650 0.6609 0.6985 1
Br Br58 2 0.2702 0.6803 0.0524 1
Br Br59 2 0.2712 0.6747 0.5510 1
Br Br60 2 0.2867 0.0923 0.8744 1
Br Br61 2 0.2875 0.0917 0.3743 1
Br Br62 2 0.3599 0.1983 0.1838 1
Br Br63 2 0.3601 0.1987 0.6837 1
Br Br64 2 0.3605 0.1972 0.5610 1
Br Br65 2 0.3630 0.1928 0.0611 1
Br Br66 2 0.3735 0.5659 0.8114 1
Br Br67 2 0.3741 0.5669 0.3118 1
Br Br68 2 0.3858 0.5573 0.9349 1
Br Br69 2 0.3871 0.5550 0.4355 1
Br Br70 2 0.4009 0.9101 0.6315 1
Br Br71 2 0.4010 0.9109 0.1316 1
Br Br72 2 0.4416 0.2565 0.2882 1
Br Br73 2 0.4417 0.2563 0.7884 1
Br Br74 2 0.4449 0.2597 0.4569 1
Br Br75 2 0.4454 0.2595 0.9567 1
Br Br76 2 0.4847 0.4609 0.5527 1
Br Br77 2 0.4893 0.4597 0.0528 1
Br Br78 2 0.4999 0.4628 0.7004 1
Br Br79 2 0.4999 0.4632 0.2005 1
] | 2.3 | 0.253723110865968 |
MP | K2LiTlBr6 | data_[K8Li4Tl4Br24]
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
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 [11.0078]
_cell_length_b [11.0078]
_cell_length_c [11.0078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiTlBr6]
_chemical_formula_sum '[K8 Li4 Tl4 Br24]'
_cell_volume [1333.8341]
_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
Tl Tl2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2523 1
] | 0.559 | 0.0616657473800331 |
MP | Na3CrBAsO7 | data_[Na6Cr2B2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3627]
_cell_length_b [6.7452]
_cell_length_c [9.1140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3CrBAsO7]
_chemical_formula_sum '[Na6 Cr2 B2 As2 O14]'
_cell_volume [329.4696]
_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 0.2486 0.0004 0.2560 1
Na Na1 2 0.2421 0.7500 0.5725 1
Cr Cr2 2 0.2187 0.2500 0.8282 1
B B3 2 0.2749 0.2500 0.5644 1
As As4 2 0.2855 0.7500 0.9241 1
O O5 4 0.2104 0.5533 0.8100 1
O O6 2 0.0406 0.2500 0.6304 1
O O7 2 0.1293 0.7500 0.0843 1
O O8 2 0.3094 0.2500 0.4189 1
O O9 2 0.3972 0.2500 0.0336 1
O O10 2 0.4701 0.2500 0.6726 1
] | 2.531 | 0.2792057363485935 |
MP | Li5Co2(SiO5)2 | data_[Li10Co4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.9293]
_cell_length_b [5.5125]
_cell_length_c [16.5989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li5Co2(SiO5)2]
_chemical_formula_sum '[Li10 Co4 Si4 O20]'
_cell_volume [431.5027]
_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 0.0062 0.4110 0.5041 1
Li Li1 2 0.2062 0.4255 0.6970 1
Li Li2 2 0.4887 0.0885 0.4929 1
Li Li3 2 0.5930 0.4195 0.0926 1
Li Li4 2 0.9035 0.0830 0.9052 1
Co Co5 2 0.6999 0.0784 0.7009 1
Co Co6 2 0.8021 0.4263 0.3031 1
Si Si7 2 0.1044 0.0850 0.0957 1
Si Si8 2 0.4170 0.4133 0.9042 1
O O9 2 0.0664 0.4318 0.8937 1
O O10 2 0.1092 0.0620 0.5121 1
O O11 2 0.2021 0.3679 0.1007 1
O O12 2 0.3129 0.0751 0.6774 1
O O13 2 0.4427 0.4739 0.3120 1
O O14 2 0.5227 0.1363 0.9116 1
O O15 2 0.5867 0.4251 0.4853 1
O O16 2 0.7764 0.0700 0.1096 1
O O17 2 0.8038 0.3976 0.7040 1
O O18 2 0.8593 0.0897 0.2949 1
] | 0.239 | 0.026365140650854938 |
MP | Li2Fe3WO8 | data_[Li8Fe12W4O32]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5604]
_cell_length_b [8.5962]
_cell_length_c [8.6135]
_cell_angle_alpha [89.8691]
_cell_angle_beta [89.7190]
_cell_angle_gamma [89.6699]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Fe3WO8]
_chemical_formula_sum '[Li8 Fe12 W4 O32]'
_cell_volume [633.8252]
_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 0.0039 0.5015 0.4967 1
Li Li1 1 0.2458 0.2502 0.2479 1
Li Li2 1 0.2560 0.7477 0.7516 1
Li Li3 1 0.4957 0.5017 0.9964 1
Li Li4 1 0.5036 0.9963 0.5017 1
Li Li5 1 0.7453 0.2438 0.7514 1
Li Li6 1 0.7512 0.7517 0.2526 1
Li Li7 1 0.9988 0.0035 0.0014 1
Fe Fe8 1 0.1184 0.8673 0.3754 1
Fe Fe9 1 0.1300 0.6185 0.1407 1
Fe Fe10 1 0.1360 0.3739 0.8800 1
Fe Fe11 1 0.3725 0.6233 0.3755 1
Fe Fe12 1 0.3735 0.3864 0.6318 1
Fe Fe13 1 0.3809 0.1267 0.8733 1
Fe Fe14 1 0.6137 0.6333 0.6242 1
Fe Fe15 1 0.6236 0.8781 0.8747 1
Fe Fe16 1 0.6316 0.1226 0.1145 1
Fe Fe17 1 0.8634 0.8793 0.6194 1
Fe Fe18 1 0.8753 0.1203 0.3709 1
Fe Fe19 1 0.8826 0.3670 0.1263 1
W W20 1 0.1303 0.1206 0.6252 1
W W21 1 0.3759 0.8760 0.1257 1
W W22 1 0.6207 0.3760 0.3714 1
W W23 1 0.8754 0.6277 0.8762 1
O O24 1 0.1019 0.6163 0.8777 1
O O25 1 0.1122 0.1295 0.3991 1
O O26 1 0.1131 0.3868 0.1098 1
O O27 1 0.1141 0.8980 0.6330 1
O O28 1 0.1262 0.1382 0.8538 1
O O29 1 0.1324 0.3557 0.6378 1
O O30 1 0.1343 0.6285 0.3601 1
O O31 1 0.1486 0.8610 0.1160 1
O O32 1 0.3523 0.1337 0.6169 1
O O33 1 0.3649 0.3670 0.8598 1
O O34 1 0.3658 0.6427 0.1286 1
O O35 1 0.3723 0.8678 0.3511 1
O O36 1 0.3793 0.0992 0.1279 1
O O37 1 0.3858 0.6123 0.6152 1
O O38 1 0.3912 0.8801 0.8927 1
O O39 1 0.3961 0.3755 0.3825 1
O O40 1 0.6048 0.8671 0.1066 1
O O41 1 0.6134 0.0988 0.8769 1
O O42 1 0.6165 0.3872 0.6053 1
O O43 1 0.6242 0.6050 0.3891 1
O O44 1 0.6353 0.8631 0.6444 1
O O45 1 0.6363 0.3819 0.1475 1
O O46 1 0.6372 0.1502 0.3787 1
O O47 1 0.6448 0.6363 0.8660 1
O O48 1 0.8549 0.3681 0.3661 1
O O49 1 0.8628 0.8558 0.8680 1
O O50 1 0.8680 0.6349 0.6468 1
O O51 1 0.8710 0.1399 0.1414 1
O O52 1 0.8787 0.3984 0.8849 1
O O53 1 0.8806 0.8907 0.3918 1
O O54 1 0.8826 0.6191 0.1036 1
O O55 1 0.8944 0.1176 0.6165 1
] | 1.039 | 0.11461665747380033 |
MP | Ba5Cr3O13 | data_[Ba10Cr6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.5471]
_cell_length_b [8.0204]
_cell_length_c [10.5621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba5Cr3O13]
_chemical_formula_sum '[Ba10 Cr6 O26]'
_cell_volume [775.9773]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0224 0.2505 0.7763 1
Ba Ba1 2 0.2174 0.2502 0.2306 1
Ba Ba2 2 0.2374 0.7503 0.0087 1
Ba Ba3 2 0.3272 1.0000 0.6733 1
Ba Ba4 2 0.3275 0.4985 0.6734 1
Cr Cr5 2 0.0327 0.7493 0.6249 1
Cr Cr6 2 0.3715 0.7491 0.4068 1
Cr Cr7 2 0.4074 0.2494 0.0365 1
O O8 2 0.0018 0.7811 0.0041 1
O O9 2 0.0905 0.5740 0.7347 1
O O10 2 0.0915 0.9247 0.7340 1
O O11 2 0.1303 0.7490 0.5328 1
O O12 2 0.1563 0.2494 0.4801 1
O O13 2 0.2653 0.5804 0.3536 1
O O14 2 0.2657 0.9176 0.3548 1
O O15 2 0.3250 0.2492 0.8467 1
O O16 2 0.3560 0.0734 0.0937 1
O O17 2 0.3579 0.4253 0.0950 1
O O18 2 0.4039 0.7493 0.8703 1
O O19 2 0.4691 0.7489 0.5890 1
O O20 2 0.4802 0.7494 0.3330 1
] | 0.699 | 0.07710976282404854 |
MP | Pu(MoO4)2 | data_[Pu8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.7094]
_cell_length_b [14.5396]
_cell_length_c [10.2096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Pu(MoO4)2]
_chemical_formula_sum '[Pu8 Mo16 O64]'
_cell_volume [1441.3008]
_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
[
Pu Pu0 8 0.2207 0.6130 0.4714 1
Mo Mo1 8 0.0016 0.0583 0.7238 1
Mo Mo2 8 0.1815 0.1508 0.1052 1
O O3 8 0.0023 0.6554 0.4169 1
O O4 8 0.0930 0.0269 0.3620 1
O O5 8 0.0944 0.1302 0.6068 1
O O6 8 0.1132 0.6244 0.6724 1
O O7 8 0.1194 0.0028 0.8314 1
O O8 8 0.2296 0.1768 0.2703 1
O O9 8 0.2351 0.7314 0.9972 1
O O10 8 0.2377 0.0368 0.0693 1
] | 0.395 | 0.04357418643132929 |
MP | Li3MnF6 | data_[Li6Mn2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9068]
_cell_length_b [6.1129]
_cell_length_c [6.1721]
_cell_angle_alpha [90.9087]
_cell_angle_beta [90.1576]
_cell_angle_gamma [91.8048]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3MnF6]
_chemical_formula_sum '[Li6 Mn2 F12]'
_cell_volume [222.7181]
_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 0.0623 0.5567 0.2324 1
Li Li1 2 0.2477 0.0492 0.5422 1
Li Li2 2 0.4442 0.7395 0.9342 1
Mn Mn3 1 0.0000 0.0000 0.0000 1
Mn Mn4 1 0.5000 0.5000 0.5000 1
F F5 2 0.0717 0.9154 0.3045 1
F F6 2 0.0831 0.6942 0.9206 1
F F7 2 0.1996 0.4072 0.5519 1
F F8 2 0.2988 0.0796 0.9368 1
F F9 2 0.4050 0.5488 0.1944 1
F F10 2 0.4526 0.8090 0.6064 1
] | 1.371 | 0.15124103695532268 |
MP | Li2NdPCO7 | data_[Li4Nd2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9930]
_cell_length_b [6.9186]
_cell_length_c [9.2841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2NdPCO7]
_chemical_formula_sum '[Li4 Nd2 P2 C2 O14]'
_cell_volume [320.2347]
_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 0.2080 0.5265 0.8035 1
Nd Nd1 2 0.2567 0.7500 0.3755 1
P P2 2 0.2593 0.2500 0.3974 1
C C3 2 0.2593 0.7500 0.0685 1
O O4 4 0.1158 0.0682 0.3350 1
O O5 2 0.0299 0.7500 0.1301 1
O O6 2 0.2430 0.2500 0.5665 1
O O7 2 0.2773 0.7500 0.9322 1
O O8 2 0.4365 0.7500 0.6282 1
O O9 2 0.4771 0.7500 0.1569 1
] | 4.727 | 0.5214561500275786 |
MP | CaTe | data_[Ca2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4594]
_cell_length_b [4.4594]
_cell_length_c [7.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CaTe]
_chemical_formula_sum '[Ca2 Te2]'
_cell_volume [131.9346]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.7500 1
] | 1.632 | 0.1800330943188086 |
MP | SrLaGaO4 | data_[Sr2La2Ga2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8999]
_cell_length_b [3.8999]
_cell_length_c [12.5902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrLaGaO4]
_chemical_formula_sum '[Sr2 La2 Ga2 O8]'
_cell_volume [191.4839]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.6418 1
La La1 2 0.0000 0.0000 0.3579 1
Ga Ga2 2 0.0000 0.0000 0.0046 1
O O3 4 0.0000 0.5000 0.4949 1
O O4 2 0.0000 0.0000 0.1708 1
O O5 2 0.0000 0.0000 0.8351 1
] | 3.077 | 0.33943739658025374 |
MP | PH9C2S(NO)4 | data_[P2H18C4S2N8O8]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6037]
_cell_length_b [8.3710]
_cell_length_c [11.8848]
_cell_angle_alpha [87.9122]
_cell_angle_beta [85.1170]
_cell_angle_gamma [86.0579]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH9C2S(NO)4]
_chemical_formula_sum '[P2 H18 C4 S2 N8 O8]'
_cell_volume [455.0607]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.2753 0.6578 0.6075 1
H H1 2 0.0254 0.8982 0.7712 1
H H2 2 0.0820 0.4206 0.1942 1
H H3 2 0.1332 0.9678 0.1212 1
H H4 2 0.1562 0.3728 0.7333 1
H H5 2 0.2878 0.2456 0.3646 1
H H6 2 0.3042 0.4348 0.0674 1
H H7 2 0.3280 0.2132 0.6042 1
H H8 2 0.3288 0.5925 0.4299 1
H H9 2 0.3595 0.0053 0.6304 1
C C10 2 0.1025 0.1350 0.7489 1
C C11 2 0.1513 0.6505 0.1301 1
S S12 2 0.3390 0.7629 0.0320 1
N N13 2 0.0001 0.9903 0.1937 1
N N14 2 0.0352 0.2897 0.7811 1
N N15 2 0.1655 0.4908 0.1277 1
N N16 2 0.2844 0.1172 0.6561 1
O O17 2 0.0062 0.7196 0.6820 1
O O18 2 0.1822 0.6579 0.4820 1
O O19 2 0.4067 0.4946 0.6457 1
O O20 2 0.4874 0.2108 0.3955 1
] | 3.323 | 0.3665747380033094 |
MP | GaAgS2 | data_[Ga4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.1684]
_cell_length_b [8.1766]
_cell_length_c [6.6328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [GaAgS2]
_chemical_formula_sum '[Ga4 Ag4 S8]'
_cell_volume [353.4196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.4902 0.1225 0.5077 1
Ag Ag1 4 0.0028 0.1032 0.5053 1
S S2 4 0.3427 0.3474 0.2424 1
S S3 4 0.3923 0.1144 0.7696 1
] | 1.02 | 0.11252068394925539 |
MP | Gd2Mo4O15 | data_[Gd6Mo12O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4734]
_cell_length_b [11.0785]
_cell_length_c [11.6377]
_cell_angle_alpha [104.4926]
_cell_angle_beta [109.0755]
_cell_angle_gamma [108.9999]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd2Mo4O15]
_chemical_formula_sum '[Gd6 Mo12 O45]'
_cell_volume [1000.7298]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.2141 0.0550 0.5890 1
Gd Gd1 2 0.2351 0.2250 0.1751 1
Gd Gd2 2 0.3350 0.6586 0.7972 1
Mo Mo3 2 0.0669 0.8696 0.2021 1
Mo Mo4 2 0.0859 0.3111 0.4484 1
Mo Mo5 2 0.0908 0.5336 0.1822 1
Mo Mo6 2 0.2657 0.9821 0.9185 1
Mo Mo7 2 0.4163 0.7783 0.5198 1
Mo Mo8 2 0.4774 0.5648 0.1333 1
O O9 2 0.0308 0.9340 0.3428 1
O O10 2 0.0337 0.1571 0.4877 1
O O11 2 0.0521 0.9179 0.8872 1
O O12 2 0.0953 0.5075 0.8015 1
O O13 2 0.1030 0.6963 0.6613 1
O O14 2 0.1117 0.3792 0.1673 1
O O15 2 0.1192 0.2105 0.9493 1
O O16 2 0.1489 0.7451 0.2234 1
O O17 2 0.1933 0.4646 0.5970 1
O O18 2 0.2198 0.0128 0.1992 1
O O19 2 0.2245 0.3067 0.3750 1
O O20 2 0.2453 0.6194 0.3811 1
O O21 2 0.2858 0.0172 0.7809 1
O O22 2 0.3253 0.6099 0.1641 1
O O23 2 0.3334 0.8527 0.9407 1
O O24 2 0.3341 0.2841 0.7515 1
O O25 2 0.3421 0.9053 0.5501 1
O O26 2 0.3834 0.1447 0.0663 1
O O27 2 0.4147 0.5583 0.9582 1
O O28 2 0.4148 0.1630 0.5209 1
O O29 2 0.4529 0.4257 0.1980 1
O O30 2 0.4740 0.7344 0.6621 1
O O31 1 0.0000 0.5000 0.0000 1
] | 2.509 | 0.2767788196359625 |
MP | Th3Se3O16 | data_[Th12Se12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.4678]
_cell_length_b [11.4678]
_cell_length_c [10.7071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Th3Se3O16]
_chemical_formula_sum '[Th12 Se12 O64]'
_cell_volume [1408.0995]
_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
[
Th Th0 8 0.0377 0.7476 0.0000 1
Th Th1 4 0.0000 0.0000 0.2481 1
Se Se2 8 0.1231 0.7792 0.5000 1
Se Se3 4 0.0000 0.5000 0.2500 1
O O4 16 0.0552 0.8296 0.3727 1
O O5 16 0.0560 0.6092 0.1665 1
O O6 16 0.0978 0.1333 0.1130 1
O O7 8 0.1151 0.6343 0.5000 1
O O8 8 0.1780 0.2617 0.5000 1
] | 0.011 | 0.0012134583563154992 |
MP | ScCuAu2 | data_[Sc2Cu2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0074]
_cell_length_b [11.3611]
_cell_length_c [16.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScCuAu2]
_chemical_formula_sum '[Sc2 Cu2 Au4]'
_cell_volume [1824.4606]
_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
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2470 0.5000 0.5000 1
] | 0.032 | 0.003530060672917816 |
MP | LiBiCSO7 | data_[Li2Bi2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4450]
_cell_length_b [6.9721]
_cell_length_c [9.2096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiBiCSO7]
_chemical_formula_sum '[Li2 Bi2 C2 S2 O14]'
_cell_volume [349.5902]
_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 0.2687 0.0003 0.1748 1
Bi Bi1 2 0.2230 0.7532 0.6470 1
C C2 2 0.2795 0.7346 0.9353 1
S S3 2 0.2751 0.2597 0.5930 1
O O4 2 0.0600 0.7371 0.8666 1
O O5 2 0.1214 0.4226 0.6476 1
O O6 2 0.2045 0.0881 0.6793 1
O O7 2 0.2151 0.2295 0.4335 1
O O8 2 0.3071 0.7745 0.0656 1
O O9 2 0.4612 0.8041 0.3926 1
O O10 2 0.4654 0.6941 0.8467 1
] | 3.754 | 0.4141202426916713 |
MP | Na2ZrSi3O11 | data_[Na8Zr4Si12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9213]
_cell_length_b [6.7116]
_cell_length_c [11.8732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na2ZrSi3O11]
_chemical_formula_sum '[Na8 Zr4 Si12 O44]'
_cell_volume [1029.6750]
_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 0.1090 0.8360 0.4958 1
Na Na1 4 0.1555 0.4305 0.7474 1
Zr Zr2 4 0.0531 0.1521 0.2487 1
Si Si3 4 0.0844 0.8905 0.9979 1
Si Si4 4 0.1090 0.6502 0.2125 1
Si Si5 4 0.2124 0.8924 0.7823 1
O O6 4 0.0184 0.1513 0.4224 1
O O7 4 0.0336 0.4627 0.2374 1
O O8 4 0.0682 0.0889 0.0750 1
O O9 4 0.0759 0.8462 0.2831 1
O O10 4 0.1074 0.8625 0.7100 1
O O11 4 0.1081 0.6940 0.0761 1
O O12 4 0.1324 0.4740 0.5401 1
O O13 4 0.1868 0.9229 0.9174 1
O O14 4 0.1981 0.3804 0.9549 1
O O15 4 0.2128 0.1998 0.2667 1
O O16 4 0.2318 0.6035 0.2438 1
] | 0.171 | 0.01886376172090458 |
MP | Li3VPCO7 | data_[Li6V2P2C2O14]
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
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 [4.9087]
_cell_length_b [6.5208]
_cell_length_c [8.6400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3VPCO7]
_chemical_formula_sum '[Li6 V2 P2 C2 O14]'
_cell_volume [276.4480]
_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 0.2248 0.2111 0.8828 1
Li Li1 2 0.2719 0.7699 0.6326 1
Li Li2 2 0.2895 0.5523 0.3035 1
V V3 2 0.2626 0.0209 0.2457 1
P P4 2 0.2115 0.2678 0.5806 1
C C5 2 0.2650 0.7095 0.9624 1
O O6 2 0.0875 0.7067 0.8513 1
O O7 2 0.1057 0.7892 0.4144 1
O O8 2 0.1843 0.7382 0.1056 1
O O9 2 0.2941 0.2688 0.4076 1
O O10 2 0.3021 0.0745 0.6737 1
O O11 2 0.3418 0.4527 0.6656 1
O O12 2 0.4755 0.1887 0.0600 1
] | 3.059 | 0.3374517374517375 |
MP | La3U2O10 | data_[La6U4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1266]
_cell_length_b [5.5563]
_cell_length_c [8.6062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.2947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3U2O10]
_chemical_formula_sum '[La6 U4 O20]'
_cell_volume [428.9333]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0997 0.5000 0.9022 1
La La1 2 0.0000 0.0000 0.5000 1
U U2 4 0.1901 0.0000 0.2896 1
O O3 8 0.1078 0.2428 0.3870 1
O O4 8 0.2099 0.2650 0.7843 1
O O5 4 0.0000 0.2233 0.0000 1
] | 0.211 | 0.023276337562051847 |
MP | Ge7H18O23 | data_[Ge7H18O23]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7771]
_cell_length_b [7.8599]
_cell_length_c [8.0121]
_cell_angle_alpha [89.1691]
_cell_angle_beta [89.8299]
_cell_angle_gamma [89.4094]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ge7H18O23]
_chemical_formula_sum '[Ge7 H18 O23]'
_cell_volume [489.6810]
_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
[
Ge Ge0 1 0.0086 0.9922 0.5133 1
Ge Ge1 1 0.1412 0.1402 0.1283 1
Ge Ge2 1 0.1514 0.8743 0.8591 1
Ge Ge3 1 0.5077 0.0045 0.9993 1
Ge Ge4 1 0.8647 0.8635 0.1246 1
Ge Ge5 1 0.8686 0.1397 0.8523 1
Ge Ge6 1 0.9954 0.4915 0.0036 1
H H7 1 0.0218 0.4590 0.3805 1
H H8 1 0.2102 0.7941 0.1929 1
H H9 1 0.2668 0.6386 0.3847 1
H H10 1 0.2711 0.5756 0.8932 1
H H11 1 0.2754 0.2645 0.7481 1
H H12 1 0.2846 0.0747 0.4109 1
H H13 1 0.3784 0.6153 0.2150 1
H H14 1 0.4669 0.2908 0.7082 1
H H15 1 0.4698 0.3972 0.0872 1
H H16 1 0.4823 0.9677 0.5705 1
H H17 1 0.5090 0.9369 0.3810 1
H H18 1 0.5753 0.5605 0.0436 1
H H19 1 0.5814 0.2428 0.3977 1
H H20 1 0.6066 0.5845 0.6333 1
H H21 1 0.7067 0.7148 0.7394 1
H H22 1 0.7293 0.3288 0.3012 1
H H23 1 0.9179 0.7227 0.4150 1
H H24 1 0.9420 0.4867 0.5591 1
O O25 1 0.0003 0.5443 0.4661 1
O O26 1 0.1176 0.3710 0.1482 1
O O27 1 0.1211 0.1205 0.8847 1
O O28 1 0.1292 0.8756 0.1120 1
O O29 1 0.1469 0.8658 0.6333 1
O O30 1 0.1509 0.6201 0.8806 1
O O31 1 0.1571 0.1048 0.3742 1
O O32 1 0.3187 0.6997 0.2900 1
O O33 1 0.3530 0.3403 0.6865 1
O O34 1 0.3751 0.1380 0.1225 1
O O35 1 0.3845 0.8710 0.8714 1
O O36 1 0.4581 0.5160 0.0489 1
O O37 1 0.4682 0.0224 0.4605 1
O O38 1 0.6216 0.3543 0.3582 1
O O39 1 0.6319 0.8773 0.1385 1
O O40 1 0.6355 0.1334 0.8674 1
O O41 1 0.6714 0.6897 0.6258 1
O O42 1 0.8649 0.6296 0.1183 1
O O43 1 0.8751 0.3747 0.8629 1
O O44 1 0.8770 0.1331 0.6199 1
O O45 1 0.8970 0.8481 0.3747 1
O O46 1 0.8995 0.1041 0.1283 1
O O47 1 0.8999 0.8846 0.8842 1
] | 2.679 | 0.2955322669608384 |
MP | Sr2GeO4 | data_[Sr16Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.4768]
_cell_length_b [5.9523]
_cell_length_c [10.0493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Sr2GeO4]
_chemical_formula_sum '[Sr16 Ge8 O32]'
_cell_volume [865.9469]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0432 0.7782 0.0690 1
Sr Sr1 4 0.1205 0.7936 0.7025 1
Sr Sr2 4 0.1287 0.2716 0.2974 1
Sr Sr3 4 0.2037 0.2892 0.9282 1
Ge Ge4 4 0.0211 0.7283 0.4155 1
Ge Ge5 4 0.2360 0.2795 0.5842 1
O O6 4 0.0050 0.9543 0.3035 1
O O7 4 0.0290 0.5228 0.8477 1
O O8 4 0.0425 0.2121 0.0645 1
O O9 4 0.1235 0.1813 0.5502 1
O O10 4 0.1368 0.6714 0.4559 1
O O11 4 0.2015 0.8572 0.9359 1
O O12 4 0.2038 0.5314 0.1381 1
O O13 4 0.2472 0.4898 0.7090 1
] | 3.682 | 0.4061776061776062 |
MP | B2(CN2)3 | data_[B12C18N36]
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 [R-3c]
_cell_length_a [8.3934]
_cell_length_b [8.3934]
_cell_length_c [15.8486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [B2(CN2)3]
_chemical_formula_sum '[B12 C18 N36]'
_cell_volume [966.9429]
_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
[
B B0 12 0.0000 0.0000 0.0995 1
C C1 18 0.0000 0.5746 0.7500 1
N N2 36 0.0021 0.8304 0.4013 1
] | 2.117 | 0.23353557639271927 |
MP | PrBr3 | data_[Pr2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.0702]
_cell_length_b [8.0702]
_cell_length_c [4.4534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [PrBr3]
_chemical_formula_sum '[Pr2 Br6]'
_cell_volume [251.1814]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.3333 0.6667 0.2500 1
Br Br1 6 0.0871 0.3877 0.7500 1
] | 3.43 | 0.3783783783783784 |
MP | DyTlO2 | data_[Dy3Tl3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5040]
_cell_length_b [3.5040]
_cell_length_c [19.5408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyTlO2]
_chemical_formula_sum '[Dy3 Tl3 O6]'
_cell_volume [207.7838]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 3 -0.0000 -0.0000 0.5000 1
Tl Tl1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2237 1
] | 1.482 | 0.16348593491450636 |
MP | Cs2Te(MoO4)3 | data_[Cs4Te2Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.5096]
_cell_length_b [7.5096]
_cell_length_c [12.6411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Cs2Te(MoO4)3]
_chemical_formula_sum '[Cs4 Te2 Mo6 O24]'
_cell_volume [617.3806]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.0969 1
Cs Cs1 2 0.3333 0.6667 0.7290 1
Te Te2 2 0.0000 0.0000 0.1622 1
Mo Mo3 6 0.1403 0.3381 0.3955 1
O O4 6 0.0891 0.5451 0.3584 1
O O5 6 0.1171 0.8572 0.2321 1
O O6 6 0.1239 0.8744 0.9058 1
O O7 6 0.1860 0.7988 0.5307 1
] | 2.576 | 0.2841698841698842 |
MP | SrCa3Al6Si6(HO13)2 | data_[Sr1Ca3Al6Si6H2O26]
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
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.9515]
_cell_length_b [5.6407]
_cell_length_c [10.3503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrCa3Al6Si6(HO13)2]
_chemical_formula_sum '[Sr1 Ca3 Al6 Si6 H2 O26]'
_cell_volume [473.5014]
_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 0.4072 0.0000 0.5798 1
Ca Ca1 1 0.2323 0.0000 0.8400 1
Ca Ca2 1 0.6059 0.5000 0.4137 1
Ca Ca3 1 0.7669 0.5000 0.1597 1
Al Al4 2 0.9996 0.2501 0.9999 1
Al Al5 2 0.9998 0.2502 0.5003 1
Al Al6 1 0.2831 0.0000 0.2186 1
Al Al7 1 0.7160 0.5000 0.7787 1
Si Si8 1 0.1781 0.5000 0.3103 1
Si Si9 1 0.3206 0.5000 0.7244 1
Si Si10 1 0.3363 0.5000 0.0461 1
Si Si11 1 0.6644 0.0000 0.9564 1
Si Si12 1 0.6786 0.0000 0.2778 1
Si Si13 1 0.8227 0.0000 0.6886 1
H H14 1 0.0465 0.0000 0.3204 1
H H15 1 0.9519 0.5000 0.6782 1
O O16 2 0.2110 0.2638 0.6508 1
O O17 2 0.2347 0.2519 0.0468 1
O O18 2 0.2956 0.2641 0.3429 1
O O19 2 0.7051 0.2373 0.6541 1
O O20 2 0.7651 0.2477 0.9532 1
O O21 2 0.7855 0.2387 0.3517 1
O O22 1 0.0343 0.5000 0.1407 1
O O23 1 0.0529 0.0000 0.1296 1
O O24 1 0.0569 0.5000 0.3970 1
O O25 1 0.0722 0.0000 0.4231 1
O O26 1 0.3452 0.5000 0.8907 1
O O27 1 0.4810 0.0000 0.8367 1
O O28 1 0.4934 0.5000 0.7106 1
O O29 1 0.5055 0.0000 0.2899 1
O O30 1 0.5182 0.5000 0.1701 1
O O31 1 0.6601 0.0000 0.1136 1
O O32 1 0.9232 0.5000 0.5749 1
O O33 1 0.9431 0.0000 0.6023 1
O O34 1 0.9464 0.5000 0.8699 1
O O35 1 0.9645 0.0000 0.8586 1
] | 4.906 | 0.5412024269167126 |
MP | KBe(H2N)3 | data_[K16Be16H96N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2971]
_cell_length_b [13.2870]
_cell_length_c [13.0932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KBe(H2N)3]
_chemical_formula_sum '[K16 Be16 H96 N48]'
_cell_volume [1965.3558]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0559 0.0201 0.1582 1
K K1 8 0.1625 0.2009 0.9613 1
Be Be2 8 0.0302 0.2464 0.7411 1
Be Be3 8 0.2051 0.5566 0.4498 1
H H4 8 0.0590 0.6217 0.8527 1
H H5 8 0.0670 0.1191 0.3531 1
H H6 8 0.0713 0.6579 0.1348 1
H H7 8 0.0828 0.6952 0.4356 1
H H8 8 0.1123 0.6756 0.5568 1
H H9 8 0.1465 0.5451 0.0069 1
H H10 8 0.1553 0.6786 0.7773 1
H H11 8 0.1684 0.5615 0.2737 1
H H12 8 0.1918 0.1903 0.6481 1
H H13 8 0.1972 0.0203 0.6012 1
H H14 8 0.2230 0.2052 0.2097 1
H H15 8 0.2439 0.5338 0.8028 1
N N16 8 0.0067 0.1711 0.3288 1
N N17 8 0.0678 0.6614 0.7864 1
N N18 8 0.1126 0.6425 0.4865 1
N N19 8 0.1553 0.2477 0.1813 1
N N20 8 0.2045 0.5217 0.3326 1
N N21 8 0.2210 0.5095 0.0324 1
] | 2.828 | 0.311969111969112 |
MP | SnGeO3 | data_[Sn12Ge12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.7384]
_cell_length_b [7.2555]
_cell_length_c [13.4209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [SnGeO3]
_chemical_formula_sum '[Sn12 Ge12 O36]'
_cell_volume [1000.7774]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1313 0.0389 0.6816 1
Sn Sn1 4 0.2089 0.3050 0.4003 1
Sn Sn2 4 0.4167 0.3881 0.8358 1
Ge Ge3 4 0.1423 0.4051 0.1129 1
Ge Ge4 4 0.2521 0.1743 0.9601 1
Ge Ge5 4 0.4551 0.1181 0.3459 1
O O6 4 0.1106 0.2731 0.2096 1
O O7 4 0.1435 0.0258 0.8512 1
O O8 4 0.1890 0.2115 0.0562 1
O O9 4 0.2529 0.4176 0.6727 1
O O10 4 0.2804 0.3807 0.9068 1
O O11 4 0.3467 0.0673 0.7852 1
O O12 4 0.3850 0.3028 0.3836 1
O O13 4 0.3964 0.0378 0.0363 1
O O14 2 0.0000 0.5000 0.0000 1
O O15 2 0.5000 0.2270 0.2500 1
] | 2.281 | 0.25162713734142306 |
MP | RbNiN | data_[Rb4Ni4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0045]
_cell_length_b [3.4759]
_cell_length_c [6.3085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbNiN]
_chemical_formula_sum '[Rb4 Ni4 N4]'
_cell_volume [241.3018]
_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 0.1586 0.2500 0.4308 1
Ni Ni1 4 0.0522 0.2500 0.9182 1
N N2 4 0.0706 0.7500 0.8418 1
] | 0.069 | 0.007611693325979042 |
MP | Na4Sn4H10O11 | data_[Na16Sn16H40O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8109]
_cell_length_b [8.7583]
_cell_length_c [17.3980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4Sn4H10O11]
_chemical_formula_sum '[Na16 Sn16 H40 O44]'
_cell_volume [1625.7177]
_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 0.0834 0.1883 0.3414 1
Na Na1 4 0.2171 0.5909 0.2903 1
Na Na2 4 0.3443 0.5993 0.9416 1
Na Na3 4 0.4135 0.1463 0.0089 1
Sn Sn4 4 0.0443 0.6878 0.9139 1
Sn Sn5 4 0.2153 0.5756 0.6816 1
Sn Sn6 4 0.2755 0.0981 0.5703 1
Sn Sn7 4 0.4856 0.1784 0.8447 1
H H8 4 0.0583 0.7052 0.0915 1
H H9 4 0.0923 0.5224 0.7548 1
H H10 4 0.1175 0.5535 0.3877 1
H H11 4 0.1374 0.1465 0.7543 1
H H12 4 0.1958 0.1229 0.0217 1
H H13 4 0.2791 0.2092 0.3197 1
H H14 4 0.3203 0.6358 0.4793 1
H H15 4 0.3847 0.7343 0.3127 1
H H16 4 0.4513 0.5810 0.2651 1
H H17 4 0.4896 0.5951 0.8887 1
O O18 4 0.0531 0.1014 0.7238 1
O O19 4 0.0958 0.7366 0.1555 1
O O20 4 0.1431 0.0501 0.2457 1
O O21 4 0.1569 0.6531 0.3955 1
O O22 4 0.1756 0.5211 0.9472 1
O O23 4 0.2198 0.1950 0.9913 1
O O24 4 0.3192 0.1911 0.8440 1
O O25 4 0.3377 0.6746 0.8125 1
O O26 4 0.4137 0.6382 0.5112 1
O O27 4 0.4271 0.0839 0.5529 1
O O28 4 0.4515 0.5613 0.3203 1
] | 2.745 | 0.30281301709873143 |
MP | S(IO3)2 | data_[S4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3295]
_cell_length_b [4.7601]
_cell_length_c [10.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [S(IO3)2]
_chemical_formula_sum '[S4 I8 O24]'
_cell_volume [650.9507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0000 0.1823 0.7500 1
I I1 8 0.1624 0.2976 0.2510 1
O O2 8 0.0222 0.3573 0.6527 1
O O3 8 0.0907 0.0002 0.8541 1
O O4 8 0.2199 0.4757 0.6517 1
] | 1.894 | 0.20893546607832322 |
MP | H2Ru6C18SO20 | data_[H4Ru12C36S2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6890]
_cell_length_b [12.4055]
_cell_length_c [14.4437]
_cell_angle_alpha [71.8098]
_cell_angle_beta [75.0031]
_cell_angle_gamma [70.3139]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2Ru6C18SO20]
_chemical_formula_sum '[H4 Ru12 C36 S2 O40]'
_cell_volume [1529.8537]
_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
[
Ru Ru0 2 0.0578 0.7178 0.3329 1
H H1 2 0.0622 0.9093 0.9296 1
Ru Ru2 2 0.0937 0.9516 0.2460 1
Ru Ru3 2 0.0942 0.8061 0.7948 1
H H4 2 0.0978 0.8873 0.0803 1
Ru Ru5 2 0.1535 0.1299 0.7938 1
Ru Ru6 2 0.3330 0.8866 0.8332 1
Ru Ru7 2 0.3996 0.6722 0.7737 1
C C8 2 0.0067 0.4208 0.6381 1
C C9 2 0.0487 0.6625 0.8646 1
C C10 2 0.0859 0.7739 0.6785 1
C C11 2 0.0923 0.2275 0.5570 1
C C12 2 0.1066 0.2516 0.8591 1
C C13 2 0.1289 0.9508 0.3675 1
C C14 2 0.1385 0.1169 0.1774 1
C C15 2 0.1880 0.6909 0.2104 1
C C16 2 0.2182 0.6569 0.4071 1
C C17 2 0.2955 0.0248 0.8998 1
C C18 2 0.2991 0.8823 0.2082 1
C C19 2 0.2992 0.1938 0.7029 1
C C20 2 0.3467 0.5973 0.9143 1
C C21 2 0.3860 0.5418 0.7352 1
C C22 2 0.3900 0.3717 0.2283 1
C C23 2 0.4203 0.7691 0.6365 1
C C24 2 0.4542 0.7903 0.9291 1
C C25 2 0.4978 0.9213 0.7409 1
S S26 2 0.1796 0.9866 0.6982 1
O O27 2 0.0121 0.5771 0.9031 1
O O28 2 0.0267 0.9430 0.1169 1
O O29 2 0.0437 0.5060 0.6195 1
O O30 2 0.0825 0.7494 0.6079 1
O O31 2 0.0828 0.3244 0.9003 1
O O32 2 0.1394 0.8347 0.9224 1
O O33 2 0.1508 0.9513 0.4426 1
O O34 2 0.1797 0.2057 0.4892 1
O O35 2 0.2447 0.1515 0.1448 1
O O36 2 0.2626 0.3967 0.2314 1
O O37 2 0.2681 0.6724 0.1386 1
O O38 2 0.3165 0.6162 0.4504 1
O O39 2 0.3185 0.5467 0.9952 1
O O40 2 0.3319 0.0394 0.9657 1
O O41 2 0.3776 0.4617 0.7141 1
O O42 2 0.3881 0.2346 0.6452 1
O O43 2 0.4037 0.0557 0.3195 1
O O44 2 0.4264 0.8439 0.1853 1
O O45 2 0.4411 0.8186 0.5544 1
O O46 2 0.4728 0.2660 0.0110 1
] | 1.198 | 0.13215664644236072 |
MP | Sr2UMnO6 | data_[Sr4U2Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8860]
_cell_length_b [5.9748]
_cell_length_c [10.2075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2UMnO6]
_chemical_formula_sum '[Sr4 U2 Mn2 O12]'
_cell_volume [293.7856]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2592 0.0404 0.2512 1
U U1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1596 0.0272 0.7435 1
O O4 4 0.2442 0.7145 0.5459 1
O O5 4 0.3284 0.1993 0.5415 1
] | 0.67 | 0.07391064533921678 |
MP | ScCuSe2 | data_[Sc8Cu8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2702]
_cell_length_b [7.7813]
_cell_length_c [12.7451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.2475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScCuSe2]
_chemical_formula_sum '[Sc8 Cu8 Se16]'
_cell_volume [669.6528]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0052 0.5004 0.7611 1
Sc Sc1 4 0.4989 0.2421 0.4966 1
Cu Cu2 4 0.1653 0.2492 0.1414 1
Cu Cu3 4 0.3338 0.0008 0.6071 1
Se Se4 4 0.1665 0.2421 0.9514 1
Se Se5 4 0.1697 0.7447 0.4582 1
Se Se6 4 0.3287 0.5051 0.7916 1
Se Se7 4 0.3380 0.5019 0.2998 1
] | 0.807 | 0.08902371759514617 |
MP | K2YHf(PO4)3 | data_[K16Y8Hf8P24O96]
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
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.4708]
_cell_length_b [10.4765]
_cell_length_c [20.9780]
_cell_angle_alpha [90.0700]
_cell_angle_beta [90.0066]
_cell_angle_gamma [90.0019]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2YHf(PO4)3]
_chemical_formula_sum '[K16 Y8 Hf8 P24 O96]'
_cell_volume [2301.2301]
_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 1 0.0721 0.5740 0.2145 1
K K1 1 0.0797 0.5650 0.7128 1
K K2 1 0.1945 0.1973 0.8518 1
K K3 1 0.1992 0.2020 0.3509 1
K K4 1 0.2897 0.8070 0.0984 1
K K5 1 0.3108 0.7995 0.5969 1
K K6 1 0.4279 0.4198 0.9653 1
K K7 1 0.4295 0.4307 0.4725 1
K K8 1 0.5667 0.9185 0.2843 1
K K9 1 0.5674 0.9385 0.7840 1
K K10 1 0.6920 0.3001 0.6527 1
K K11 1 0.7057 0.3006 0.1465 1
K K12 1 0.7955 0.6946 0.3993 1
K K13 1 0.8049 0.7052 0.9063 1
K K14 1 0.9307 0.0705 0.5399 1
K K15 1 0.9396 0.0667 0.0347 1
Y Y16 1 0.0801 0.4130 0.5429 1
Y Y17 1 0.0848 0.4190 0.0418 1
Y Y18 1 0.1467 0.8485 0.9234 1
Y Y19 1 0.3500 0.1499 0.6750 1
Y Y20 1 0.4173 0.5806 0.2924 1
Y Y21 1 0.5817 0.0819 0.9582 1
Y Y22 1 0.6500 0.6517 0.5741 1
Y Y23 1 0.9142 0.9176 0.2101 1
Hf Hf24 1 0.1458 0.8594 0.4270 1
Hf Hf25 1 0.3568 0.1445 0.1797 1
Hf Hf26 1 0.4139 0.5867 0.7932 1
Hf Hf27 1 0.5883 0.0842 0.4587 1
Hf Hf28 1 0.6458 0.6419 0.0719 1
Hf Hf29 1 0.8520 0.3578 0.8219 1
Hf Hf30 1 0.8569 0.3541 0.3228 1
Hf Hf31 1 0.9169 0.9113 0.7060 1
P P32 1 0.0286 0.2285 0.6904 1
P P33 1 0.0442 0.2390 0.1911 1
P P34 1 0.1180 0.5454 0.3839 1
P P35 1 0.1254 0.5295 0.8773 1
P P36 1 0.2312 0.8715 0.7647 1
P P37 1 0.2367 0.8770 0.2696 1
P P38 1 0.2628 0.1207 0.0240 1
P P39 1 0.2734 0.1241 0.5141 1
P P40 1 0.3739 0.4698 0.6355 1
P P41 1 0.3821 0.4567 0.1319 1
P P42 1 0.4616 0.7567 0.9389 1
P P43 1 0.4625 0.7746 0.4364 1
P P44 1 0.5341 0.2770 0.8143 1
P P45 1 0.5441 0.2577 0.3142 1
P P46 1 0.6178 0.9548 0.1177 1
P P47 1 0.6314 0.9715 0.6167 1
P P48 1 0.7299 0.6265 0.7350 1
P P49 1 0.7404 0.6163 0.2287 1
P P50 1 0.7619 0.3714 0.4778 1
P P51 1 0.7685 0.3749 0.9808 1
P P52 1 0.8718 0.0397 0.8609 1
P P53 1 0.8732 0.0393 0.3711 1
P P54 1 0.9569 0.7373 0.0628 1
P P55 1 0.9674 0.7420 0.5608 1
O O56 1 0.0030 0.4701 0.3547 1
O O57 1 0.0069 0.6041 0.5750 1
O O58 1 0.0080 0.6042 0.0803 1
O O59 1 0.0113 0.2915 0.6249 1
O O60 1 0.0230 0.7880 0.0026 1
O O61 1 0.0242 0.3321 0.1358 1
O O62 1 0.0257 0.4379 0.8456 1
O O63 1 0.0614 0.8070 0.5127 1
O O64 1 0.0731 0.6667 0.8759 1
O O65 1 0.0776 0.6894 0.3878 1
O O66 1 0.0907 0.8445 0.7429 1
O O67 1 0.1033 0.8459 0.2441 1
O O68 1 0.1495 0.4948 0.4505 1
O O69 1 0.1560 0.4836 0.9450 1
O O70 1 0.1660 0.2383 0.7161 1
O O71 1 0.1743 0.2347 0.0107 1
O O72 1 0.1886 0.2320 0.2101 1
O O73 1 0.2046 0.2525 0.5065 1
O O74 1 0.2062 0.0033 0.9900 1
O O75 1 0.2079 0.0273 0.4681 1
O O76 1 0.2286 0.9158 0.3414 1
O O77 1 0.2318 0.5284 0.3385 1
O O78 1 0.2333 0.9280 0.8325 1
O O79 1 0.2381 0.4825 0.6078 1
O O80 1 0.2476 0.5185 0.8353 1
O O81 1 0.2643 0.0910 0.0972 1
O O82 1 0.2685 0.0718 0.5825 1
O O83 1 0.2710 0.4727 0.0852 1
O O84 1 0.2945 0.9934 0.2334 1
O O85 1 0.2988 0.9601 0.7172 1
O O86 1 0.3059 0.7423 0.7639 1
O O87 1 0.3175 0.7781 0.4541 1
O O88 1 0.3248 0.7552 0.9655 1
O O89 1 0.3280 0.7647 0.2591 1
O O90 1 0.3484 0.5111 0.1976 1
O O91 1 0.3678 0.5094 0.7073 1
O O92 1 0.3986 0.1492 0.0006 1
O O93 1 0.4149 0.1426 0.4929 1
O O94 1 0.4227 0.3135 0.1380 1
O O95 1 0.4233 0.3315 0.6300 1
O O96 1 0.4555 0.2099 0.7626 1
O O97 1 0.4634 0.5611 0.5996 1
O O98 1 0.4672 0.1967 0.2584 1
O O99 1 0.4675 0.6728 0.8776 1
O O100 1 0.4852 0.7019 0.3740 1
O O101 1 0.4868 0.3879 0.3318 1
O O102 1 0.4922 0.4183 0.8231 1
O O103 1 0.4971 0.5301 0.1021 1
O O104 1 0.5026 0.0307 0.1461 1
O O105 1 0.5077 0.8917 0.9225 1
O O106 1 0.5119 0.9138 0.4284 1
O O107 1 0.5125 0.2065 0.8774 1
O O108 1 0.5342 0.1641 0.3713 1
O O109 1 0.5357 0.7080 0.4899 1
O O110 1 0.5430 0.0655 0.6513 1
O O111 1 0.5535 0.6930 0.9880 1
O O112 1 0.5752 0.8117 0.1115 1
O O113 1 0.5782 0.8349 0.6186 1
O O114 1 0.5932 0.6557 0.7602 1
O O115 1 0.6070 0.6456 0.2547 1
O O116 1 0.6518 0.0157 0.5462 1
O O117 1 0.6554 0.0090 0.0524 1
O O118 1 0.6701 0.2550 0.4840 1
O O119 1 0.6773 0.2621 0.9895 1
O O120 1 0.6780 0.2789 0.7943 1
O O121 1 0.6863 0.2676 0.2928 1
O O122 1 0.7025 0.4804 0.5167 1
O O123 1 0.7129 0.4887 0.0198 1
O O124 1 0.7264 0.5695 0.6675 1
O O125 1 0.7273 0.9685 0.1658 1
O O126 1 0.7335 0.5812 0.1565 1
O O127 1 0.7442 0.0181 0.8951 1
O O128 1 0.7599 0.0274 0.4183 1
O O129 1 0.7638 0.9766 0.6512 1
O O130 1 0.7666 0.4117 0.4061 1
O O131 1 0.7775 0.4175 0.9094 1
O O132 1 0.7976 0.4987 0.2644 1
O O133 1 0.7981 0.5320 0.7812 1
O O134 1 0.8090 0.7526 0.7355 1
O O135 1 0.8110 0.7321 0.0469 1
O O136 1 0.8303 0.7486 0.5344 1
O O137 1 0.8322 0.7281 0.2399 1
O O138 1 0.8363 0.9841 0.3062 1
O O139 1 0.8579 0.9888 0.7913 1
O O140 1 0.8951 0.3350 0.5022 1
O O141 1 0.9012 0.3395 0.0059 1
O O142 1 0.9070 0.1846 0.8592 1
O O143 1 0.9155 0.1814 0.3663 1
O O144 1 0.9335 0.2967 0.7369 1
O O145 1 0.9732 0.2943 0.2505 1
O O146 1 0.9789 0.8213 0.6236 1
O O147 1 0.9790 0.9692 0.8959 1
O O148 1 0.9806 0.8316 0.1178 1
O O149 1 0.9839 0.9605 0.4011 1
O O150 1 0.9892 0.1069 0.1754 1
O O151 1 0.9928 0.0847 0.6836 1
] | 4.781 | 0.5274131274131274 |
MP | Zr3Ti2(PbO3)5 | data_[Zr6Ti4Pb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [29.2585]
_cell_length_b [5.8015]
_cell_length_c [4.2665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr3Ti2(PbO3)5]
_chemical_formula_sum '[Zr6 Ti4 Pb10 O30]'
_cell_volume [724.0071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0978 0.0000 0.5402 1
Zr Zr1 2 0.3908 0.5000 0.5373 1
Zr Zr2 2 0.4941 0.0000 0.5375 1
Ti Ti3 2 0.1972 0.5000 0.5212 1
Ti Ti4 2 0.2935 0.0000 0.5181 1
Pb Pb5 2 0.0041 0.0000 0.9864 1
Pb Pb6 2 0.1070 0.5000 0.9861 1
Pb Pb7 2 0.2036 0.0000 0.9763 1
Pb Pb8 2 0.2959 0.5000 0.9727 1
Pb Pb9 2 0.4001 0.0000 0.9846 1
O O10 4 0.0413 0.2387 0.5921 1
O O11 4 0.1443 0.2679 0.5993 1
O O12 4 0.2397 0.2483 0.5988 1
O O13 4 0.3350 0.2446 0.5888 1
O O14 4 0.4379 0.2415 0.5889 1
O O15 2 0.0898 0.0000 0.0646 1
O O16 2 0.1917 0.5000 0.1015 1
O O17 2 0.2867 0.0000 0.0966 1
O O18 2 0.3832 0.5000 0.0598 1
O O19 2 0.4864 0.0000 0.0612 1
] | 2.576 | 0.2841698841698842 |
MP | VO2F | data_[V6O12F6]
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 [P1]
_cell_length_a [5.1361]
_cell_length_b [5.1523]
_cell_length_c [13.0187]
_cell_angle_alpha [88.8394]
_cell_angle_beta [89.2326]
_cell_angle_gamma [60.8469]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VO2F]
_chemical_formula_sum '[V6 O12 F6]'
_cell_volume [300.8075]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0330 0.9325 0.9963 1
V V1 1 0.2932 0.3275 0.3336 1
V V2 1 0.3963 0.2995 0.8339 1
V V3 1 0.6198 0.6806 0.1636 1
V V4 1 0.6474 0.7152 0.6663 1
V V5 1 0.9530 0.0747 0.5001 1
O O6 1 0.0170 0.4134 0.2512 1
O O7 1 0.2499 0.6604 0.9142 1
O O8 1 0.2594 0.0804 0.4177 1
O O9 1 0.3450 0.9188 0.0809 1
O O10 1 0.4158 0.9895 0.7506 1
O O11 1 0.4317 0.5870 0.2491 1
O O12 1 0.5769 0.4107 0.7511 1
O O13 1 0.6687 0.2563 0.4191 1
O O14 1 0.6697 0.0815 0.9188 1
O O15 1 0.7511 0.9076 0.5838 1
O O16 1 0.9120 0.3320 0.5853 1
O O17 1 0.9258 0.7543 0.0831 1
F F18 1 0.0810 0.2492 0.9169 1
F F19 1 0.0842 0.6597 0.4157 1
F F20 1 0.3345 0.7383 0.5846 1
F F21 1 0.5995 0.0033 0.2495 1
F F22 1 0.7472 0.3434 0.0846 1
F F23 1 0.9880 0.5841 0.7502 1
] | 1.705 | 0.18808604522890238 |
MP | Li3MgV8O16 | data_[Li6Mg2V16O32]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3676]
_cell_length_b [6.0346]
_cell_length_c [10.3212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3MgV8O16]
_chemical_formula_sum '[Li6 Mg2 V16 O32]'
_cell_volume [612.7958]
_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 0.1247 0.0000 0.3710 1
Li Li1 2 0.1283 0.5000 0.8776 1
Li Li2 2 0.4994 0.5000 0.9987 1
Mg Mg3 2 0.3143 0.5000 0.4365 1
V V4 4 0.3104 0.2570 0.1855 1
V V5 4 0.3113 0.2500 0.6927 1
V V6 2 0.0007 0.5000 0.5033 1
V V7 2 0.0625 0.0000 0.6893 1
V V8 2 0.0634 0.5000 0.1851 1
V V9 2 0.3113 0.0000 0.9336 1
O O10 4 0.1933 0.2223 0.8149 1
O O11 4 0.1945 0.2663 0.2935 1
O O12 4 0.4280 0.2252 0.0721 1
O O13 4 0.4330 0.2639 0.5668 1
O O14 2 0.1963 0.0000 0.5826 1
O O15 2 0.1977 0.5000 0.5666 1
O O16 2 0.2020 0.5000 0.0774 1
O O17 2 0.2104 0.0000 0.0669 1
O O18 2 0.4191 0.5000 0.2923 1
O O19 2 0.4231 0.0000 0.8218 1
O O20 2 0.4272 0.0000 0.3011 1
O O21 2 0.4285 0.5000 0.7954 1
] | 0.282 | 0.03110865968008825 |
MP | LiMnP2O7 | data_[Li4Mn4P8O28]
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/c]
_cell_length_a [4.9567]
_cell_length_b [6.6039]
_cell_length_c [16.6014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnP2O7]
_chemical_formula_sum '[Li4 Mn4 P8 O28]'
_cell_volume [543.2112]
_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 0.2437 0.5212 0.2404 1
Mn Mn1 4 0.2492 0.5818 0.8738 1
P P2 4 0.2401 0.7033 0.0735 1
P P3 4 0.2499 0.0968 0.1630 1
O O4 4 0.0288 0.6907 0.3170 1
O O5 4 0.0640 0.5929 0.1368 1
O O6 4 0.1495 0.6775 0.9877 1
O O7 4 0.1948 0.5584 0.5907 1
O O8 4 0.3721 0.5121 0.7361 1
O O9 4 0.4283 0.2394 0.6284 1
O O10 4 0.4623 0.1594 0.4051 1
] | 1.369 | 0.1510204081632653 |
MP | Tl6Si2O7 | data_[Tl12Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.9327]
_cell_length_b [9.9327]
_cell_length_c [8.1106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Tl6Si2O7]
_chemical_formula_sum '[Tl12 Si4 O14]'
_cell_volume [692.9762]
_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 6 0.0367 0.3545 0.3698 1
Tl Tl1 6 0.0516 0.3636 0.8781 1
Si Si2 2 0.3333 0.6667 0.1705 1
Si Si3 2 0.3333 0.6667 0.5830 1
O O4 6 0.1511 0.5521 0.1156 1
O O5 6 0.1513 0.5530 0.6389 1
O O6 2 0.3333 0.6667 0.3769 1
] | 1.588 | 0.17517926089354663 |
MP | GaAg(PSe3)2 | data_[Ga8Ag8P16Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7223]
_cell_length_b [12.3381]
_cell_length_c [23.0466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GaAg(PSe3)2]
_chemical_formula_sum '[Ga8 Ag8 P16 Se48]'
_cell_volume [2195.8530]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.2294 0.6356 0.6578 1
Ag Ag1 8 0.1575 0.1004 0.4835 1
P P2 8 0.0450 0.5988 0.1567 1
P P3 8 0.2417 0.1299 0.0875 1
Se Se4 8 0.0251 0.2370 0.8086 1
Se Se5 8 0.0442 0.2332 0.1321 1
Se Se6 8 0.1293 0.5364 0.5692 1
Se Se7 8 0.1510 0.6961 0.0072 1
Se Se8 8 0.1737 0.0109 0.3800 1
Se Se9 8 0.1860 0.5058 0.2260 1
] | 1.713 | 0.18896856039713184 |
MP | TiCrO4 | data_[Ti2Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4140]
_cell_length_b [3.7432]
_cell_length_c [3.7690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiCrO4]
_chemical_formula_sum '[Ti2 Cr2 O8]'
_cell_volume [137.2407]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.2503 0.5000 0.2480 1
Cr Cr1 2 0.4988 0.5000 0.0097 1
O O2 4 0.0388 0.5000 0.0263 1
O O3 4 0.2027 0.0000 0.2107 1
] | 0.575 | 0.063430777716492 |
MP | Li(FeO2)3 | data_[Li4Fe12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.9004]
_cell_length_b [5.1474]
_cell_length_c [10.5634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li(FeO2)3]
_chemical_formula_sum '[Li4 Fe12 O24]'
_cell_volume [464.2697]
_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 0.3377 0.9166 0.7533 1
Fe Fe1 4 0.0866 0.4157 0.5067 1
Fe Fe2 4 0.2454 0.0850 0.9908 1
Fe Fe3 4 0.4191 0.4188 0.5066 1
O O4 4 0.0515 0.2489 0.8998 1
O O5 4 0.1309 0.0694 0.5999 1
O O6 4 0.2208 0.2320 0.3980 1
O O7 4 0.2839 0.3888 0.1004 1
O O8 4 0.3758 0.2347 0.8979 1
O O9 4 0.4357 0.0681 0.6021 1
] | 0.417 | 0.04600110314396029 |
MP | Ca19Mg(AsO4)14 | data_[Ca57Mg3As42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.8997]
_cell_length_b [10.8997]
_cell_length_c [38.1935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca19Mg(AsO4)14]
_chemical_formula_sum '[Ca57 Mg3 As42 O168]'
_cell_volume [3929.6399]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 9 0.0414 0.5353 0.2481 1
Ca Ca1 9 0.0418 0.5072 0.7480 1
Ca Ca2 9 0.0496 0.5224 0.8548 1
Ca Ca3 9 0.0509 0.5285 0.3561 1
Ca Ca4 9 0.1736 0.7870 0.9883 1
Ca Ca5 9 0.1739 0.3880 0.4874 1
Ca Ca6 3 0.0000 0.0000 0.2554 1
Mg Mg7 3 0.0000 0.0000 0.7552 1
As As8 9 0.0166 0.4921 0.0579 1
As As9 9 0.0219 0.5272 0.5566 1
As As10 9 0.1543 0.8034 0.7874 1
As As11 9 0.1559 0.3568 0.2889 1
As As12 3 0.0000 0.0000 0.4989 1
As As13 3 0.0000 0.0000 0.9992 1
O O14 9 0.0012 0.7658 0.3783 1
O O15 9 0.0183 0.1586 0.5133 1
O O16 9 0.0193 0.8608 0.0137 1
O O17 9 0.0349 0.7372 0.1326 1
O O18 9 0.0356 0.4085 0.2996 1
O O19 9 0.0490 0.5873 0.5989 1
O O20 9 0.0546 0.3823 0.0331 1
O O21 9 0.0549 0.4639 0.0996 1
O O22 9 0.0604 0.6769 0.5325 1
O O23 9 0.0690 0.9005 0.7921 1
O O24 9 0.0720 0.1764 0.2965 1
O O25 9 0.1061 0.4372 0.5448 1
O O26 9 0.1078 0.4160 0.8105 1
O O27 9 0.1131 0.6882 0.3111 1
O O28 9 0.1690 0.0875 0.7191 1
O O29 9 0.1768 0.0842 0.2147 1
O O30 9 0.2014 0.4104 0.2457 1
O O31 9 0.2035 0.7898 0.7451 1
O O32 3 0.0000 0.0000 0.4532 1
O O33 3 0.0000 0.0000 0.9535 1
] | 0.002 | 0.0002206287920573635 |
MP | TlHg6Se4Br5 | data_[Tl4Hg24Se16Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [14.9254]
_cell_length_b [14.9254]
_cell_length_c [9.0910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [TlHg6Se4Br5]
_chemical_formula_sum '[Tl4 Hg24 Se16 Br20]'
_cell_volume [2025.1763]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.5000 0.2500 1
Hg Hg1 16 0.0394 0.1764 0.2622 1
Hg Hg2 8 0.1363 0.7605 0.0000 1
Se Se3 16 0.1301 0.7959 0.2768 1
Br Br4 8 0.0669 0.3125 0.0000 1
Br Br5 8 0.0699 0.3315 0.5000 1
Br Br6 2 0.0000 0.0000 0.0000 1
Br Br7 2 0.0000 0.0000 0.5000 1
] | 1.989 | 0.21941533370104802 |
MP | Dy2TiO5 | data_[Dy8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4581]
_cell_length_b [3.6355]
_cell_length_c [15.5661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Dy2TiO5]
_chemical_formula_sum '[Dy8 Ti4 O20]'
_cell_volume [422.0598]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1079 0.2500 0.9166 1
Dy Dy1 4 0.1491 0.2500 0.2618 1
Ti Ti2 4 0.1199 0.2500 0.5764 1
O O3 4 0.0791 0.7500 0.5464 1
O O4 4 0.0832 0.7500 0.8260 1
O O5 4 0.1097 0.7500 0.3508 1
O O6 4 0.1556 0.7500 0.0049 1
O O7 4 0.2396 0.7500 0.1751 1
] | 3.193 | 0.35223386651958083 |
MP | SnBr2 | data_[Sn6Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.6268]
_cell_length_b [12.6268]
_cell_length_c [4.3837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [SnBr2]
_chemical_formula_sum '[Sn6 Br12]'
_cell_volume [605.2796]
_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
[
Sn Sn0 6 0.1086 0.4154 0.7500 1
Br Br1 6 0.0103 0.2457 0.2500 1
Br Br2 6 0.1322 0.6149 0.2500 1
] | 2.418 | 0.2667402095973525 |
MP | Li2Co(SiO3)2 | data_[Li4Co2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4830]
_cell_length_b [4.7699]
_cell_length_c [9.7141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Co(SiO3)2]
_chemical_formula_sum '[Li4 Co2 Si4 O12]'
_cell_volume [253.6839]
_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 0.1623 0.2981 0.5128 1
Li Li1 2 0.3533 0.7974 0.6662 1
Co Co2 2 0.2321 0.3027 0.8524 1
Si Si3 2 0.1244 0.2913 0.1762 1
Si Si4 2 0.3080 0.7940 0.3397 1
O O5 2 0.1291 0.6375 0.2161 1
O O6 2 0.1576 0.6988 0.8133 1
O O7 2 0.1990 0.7156 0.4857 1
O O8 2 0.2638 0.2173 0.0423 1
O O9 2 0.2833 0.1434 0.3151 1
O O10 2 0.4073 0.2082 0.6777 1
] | 3.127 | 0.3449531163816878 |
MP | Al2(SO4)3 | data_[Al12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.1418]
_cell_length_b [8.1418]
_cell_length_c [21.6555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Al2(SO4)3]
_chemical_formula_sum '[Al12 S18 O72]'
_cell_volume [1243.1853]
_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
[
Al Al0 6 0.0000 0.0000 0.1442 1
Al Al1 6 0.0000 0.0000 0.3517 1
S S2 18 0.0017 0.2888 0.7496 1
O O3 18 0.0159 0.1916 0.0910 1
O O4 18 0.0168 0.8156 0.1928 1
O O5 18 0.0680 0.2147 0.4025 1
O O6 18 0.0694 0.2172 0.6983 1
] | 6.027 | 0.664864864864865 |
MP | CsMoH2C2SO7 | data_[Cs8Mo8H16C16S8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9863]
_cell_length_b [16.8370]
_cell_length_c [13.1055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsMoH2C2SO7]
_chemical_formula_sum '[Cs8 Mo8 H16 C16 S8 O56]'
_cell_volume [2018.7826]
_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
[
Cs Cs0 4 0.0317 0.0973 0.2881 1
Cs Cs1 4 0.4770 0.5182 0.1876 1
Mo Mo2 4 0.1303 0.1353 0.6608 1
Mo Mo3 4 0.2332 0.6407 0.8836 1
H H4 4 0.3407 0.1327 0.8856 1
H H5 4 0.4255 0.1651 0.8141 1
H H6 4 0.4301 0.7068 0.0892 1
H H7 4 0.4872 0.2064 0.4928 1
C C8 4 0.2474 0.2003 0.1422 1
C C9 4 0.2963 0.2446 0.5673 1
C C10 4 0.3101 0.7116 0.2833 1
C C11 4 0.3796 0.7177 0.7458 1
S S12 4 0.0044 0.6308 0.7240 1
S S13 4 0.0944 0.6690 0.9899 1
O O14 4 0.1516 0.0362 0.6340 1
O O15 4 0.1832 0.2397 0.1955 1
O O16 4 0.2358 0.5183 0.4949 1
O O17 4 0.2423 0.7344 0.3445 1
O O18 4 0.2520 0.1718 0.5620 1
O O19 4 0.2707 0.1279 0.1494 1
O O20 4 0.2828 0.5407 0.9065 1
O O21 4 0.3204 0.6427 0.2553 1
O O22 4 0.3236 0.5160 0.4503 1
O O23 4 0.3468 0.1268 0.8132 1
O O24 4 0.3596 0.6492 0.7796 1
O O25 4 0.3763 0.2303 0.0215 1
O O26 4 0.4382 0.6761 0.0262 1
O O27 4 0.4542 0.7292 0.6891 1
] | 0.018 | 0.0019856591285162713 |
MP | FeHO2 | data_[Fe16H16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1194]
_cell_length_b [10.6659]
_cell_length_c [11.2953]
_cell_angle_alpha [90.0782]
_cell_angle_beta [93.0942]
_cell_angle_gamma [94.8506]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeHO2]
_chemical_formula_sum '[Fe16 H16 O32]'
_cell_volume [733.5089]
_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
[
Fe Fe0 1 0.0284 0.6360 0.0983 1
Fe Fe1 1 0.2232 0.8082 0.3756 1
Fe Fe2 1 0.2332 0.6560 0.8199 1
Fe Fe3 1 0.2468 0.3294 0.1239 1
Fe Fe4 1 0.2839 0.1412 0.5744 1
Fe Fe5 1 0.4531 0.3109 0.8304 1
Fe Fe6 1 0.4949 0.1197 0.3028 1
Fe Fe7 1 0.5027 0.8405 0.6444 1
Fe Fe8 1 0.5138 0.6710 0.0957 1
Fe Fe9 1 0.7058 0.8051 0.3589 1
Fe Fe10 1 0.7368 0.6211 0.8182 1
Fe Fe11 1 0.7369 0.2906 0.1205 1
Fe Fe12 1 0.8085 0.1744 0.5862 1
Fe Fe13 1 0.9528 0.3220 0.8402 1
Fe Fe14 1 0.9783 0.1352 0.3042 1
Fe Fe15 1 0.9938 0.8603 0.6470 1
H H16 1 0.1269 0.3273 0.6490 1
H H17 1 0.1994 0.0787 0.1038 1
H H18 1 0.2633 0.4684 0.9243 1
H H19 1 0.2812 0.8990 0.8504 1
H H20 1 0.3120 0.5515 0.2416 1
H H21 1 0.3212 0.8409 0.1669 1
H H22 1 0.4518 0.6011 0.6190 1
H H23 1 0.5362 0.3700 0.3183 1
H H24 1 0.5448 0.0028 0.5075 1
H H25 1 0.6601 0.1375 0.7708 1
H H26 1 0.6988 0.4942 0.0415 1
H H27 1 0.7637 0.9014 0.8422 1
H H28 1 0.8635 0.8055 0.1651 1
H H29 1 0.9604 0.6135 0.6156 1
H H30 1 0.9885 0.9747 0.4455 1
H H31 1 0.9994 0.3841 0.3148 1
O O32 1 0.0030 0.3245 0.2498 1
O O33 1 0.0295 0.0419 0.6159 1
O O34 1 0.1953 0.2163 0.8458 1
O O35 1 0.2219 0.1343 0.1728 1
O O36 1 0.2301 0.4643 0.8387 1
O O37 1 0.2322 0.8218 0.5466 1
O O38 1 0.2556 0.1659 0.4085 1
O O39 1 0.2645 0.8487 0.7776 1
O O40 1 0.2648 0.7830 0.1039 1
O O41 1 0.2840 0.5290 0.1565 1
O O42 1 0.4208 0.2807 0.6600 1
O O43 1 0.4295 0.6929 0.3466 1
O O44 1 0.4602 0.9355 0.3442 1
O O45 1 0.4757 0.6508 0.6914 1
O O46 1 0.4829 0.3267 0.0143 1
O O47 1 0.5052 0.6657 0.9268 1
O O48 1 0.5076 0.3164 0.2484 1
O O49 1 0.5331 0.0307 0.5911 1
O O50 1 0.6936 0.1867 0.8428 1
O O51 1 0.7057 0.8050 0.1736 1
O O52 1 0.7118 0.4407 0.8267 1
O O53 1 0.7273 0.1208 0.1808 1
O O54 1 0.7352 0.8199 0.5362 1
O O55 1 0.7355 0.5416 0.1159 1
O O56 1 0.7482 0.1642 0.4121 1
O O57 1 0.7556 0.8516 0.7696 1
O O58 1 0.9666 0.3268 0.6576 1
O O59 1 0.9730 0.6572 0.6915 1
O O60 1 0.9765 0.7068 0.3384 1
O O61 1 0.9815 0.3311 0.0201 1
O O62 1 0.9821 0.9484 0.3610 1
O O63 1 0.9939 0.6638 0.9219 1
] | 0.234 | 0.02581356867071153 |
MP | VNi3Sn2(PO4)6 | data_[V3Ni9Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6755]
_cell_length_b [8.6755]
_cell_length_c [20.4950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [VNi3Sn2(PO4)6]
_chemical_formula_sum '[V3 Ni9 Sn6 P18 O72]'
_cell_volume [1335.8842]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 3 0.0000 0.0000 0.1474 1
Ni Ni1 3 0.0000 0.0000 0.3539 1
Ni Ni2 3 0.0000 0.0000 0.6478 1
Ni Ni3 3 0.0000 0.0000 0.8515 1
Sn Sn4 3 0.0000 0.0000 0.4985 1
Sn Sn5 3 0.0000 0.0000 0.9978 1
P P6 9 0.0009 0.2951 0.2510 1
P P7 9 0.0397 0.6674 0.4174 1
O O8 9 0.0038 0.8286 0.4264 1
O O9 9 0.0081 0.1779 0.9253 1
O O10 9 0.0110 0.7996 0.8132 1
O O11 9 0.0114 0.2081 0.3119 1
O O12 9 0.1265 0.6683 0.3541 1
O O13 9 0.1475 0.4677 0.8551 1
O O14 9 0.1666 0.4836 0.2368 1
O O15 9 0.1698 0.6751 0.7431 1
] | 1.499 | 0.16536127964699396 |
MP | LiNd6(CuO6)2 | data_[Li2Nd12Cu4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6933]
_cell_length_b [5.6348]
_cell_length_c [6.7624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiNd6(CuO6)2]
_chemical_formula_sum '[Li2 Nd12 Cu4 O24]'
_cell_volume [585.9039]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Nd Nd1 4 0.0476 0.5000 0.7992 1
Nd Nd2 4 0.1149 0.0000 0.5291 1
Nd Nd3 4 0.2150 0.0000 0.1308 1
Cu Cu4 4 0.1677 0.5000 0.3370 1
O O5 8 0.0893 0.2585 0.1787 1
O O6 8 0.1679 0.2506 0.8353 1
O O7 4 0.0000 0.2511 0.5000 1
O O8 4 0.2500 0.2500 0.5000 1
] | 0.081 | 0.008935466078323222 |
MP | Fe3OF5 | data_[Fe6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7772]
_cell_length_b [5.8314]
_cell_length_c [7.6247]
_cell_angle_alpha [72.4889]
_cell_angle_beta [71.3387]
_cell_angle_gamma [71.6710]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe3OF5]
_chemical_formula_sum '[Fe6 O2 F10]'
_cell_volume [225.2169]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.3294 0.3101 0.6794 1
Fe Fe1 2 0.3593 0.3081 0.1663 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
Fe Fe3 1 0.0000 0.0000 0.5000 1
O O4 2 0.3564 0.9908 0.8219 1
F F5 2 0.0400 0.6087 0.1802 1
F F6 2 0.0948 0.0986 0.2070 1
F F7 2 0.2258 0.2444 0.4742 1
F F8 2 0.3141 0.6869 0.5003 1
F F9 2 0.4220 0.4381 0.8587 1
] | 1.598 | 0.17628240485383345 |
MP | V4Fe2O13 | data_[V16Fe8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4943]
_cell_length_b [9.5806]
_cell_length_c [14.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V4Fe2O13]
_chemical_formula_sum '[V16 Fe8 O52]'
_cell_volume [1181.2209]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0432 0.7094 0.5918 1
V V1 4 0.1406 0.7411 0.3239 1
V V2 4 0.2546 0.2237 0.1716 1
V V3 4 0.4665 0.2129 0.4054 1
Fe Fe4 4 0.1910 0.0005 0.5068 1
Fe Fe5 4 0.3067 0.0008 0.9839 1
O O6 4 0.0100 0.6172 0.0469 1
O O7 4 0.0579 0.1687 0.1856 1
O O8 4 0.1403 0.1345 0.9131 1
O O9 4 0.1431 0.6171 0.5248 1
O O10 4 0.1587 0.7128 0.7095 1
O O11 4 0.1598 0.6147 0.8907 1
O O12 4 0.2328 0.1160 0.6230 1
O O13 4 0.2792 0.6186 0.3707 1
O O14 4 0.3178 0.1102 0.1004 1
O O15 4 0.3431 0.1168 0.4562 1
O O16 4 0.3494 0.6358 0.0747 1
O O17 4 0.3893 0.2256 0.2827 1
O O18 4 0.4922 0.1154 0.9532 1
] | 2.312 | 0.2550468836183122 |
MP | Ge2Bi2Te5 | data_[Ge6Bi6Te15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3234]
_cell_length_b [4.3234]
_cell_length_c [57.1945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ge2Bi2Te5]
_chemical_formula_sum '[Ge6 Bi6 Te15]'
_cell_volume [925.8388]
_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
[
Ge Ge0 3 0.0000 0.0000 0.0953 1
Ge Ge1 3 0.0000 0.0000 0.4945 1
Bi Bi2 3 0.0000 0.0000 0.3043 1
Bi Bi3 3 0.0000 0.0000 0.8974 1
Te Te4 3 0.0000 0.0000 0.0020 1
Te Te5 3 0.0000 0.0000 0.1989 1
Te Te6 3 0.0000 0.0000 0.4042 1
Te Te7 3 0.0000 0.0000 0.6002 1
Te Te8 3 0.0000 0.0000 0.8032 1
] | 0.056 | 0.0061776061776061784 |
MP | Mg3CO4 | data_[Mg3C1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1987]
_cell_length_b [4.1987]
_cell_length_c [4.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Mg3CO4]
_chemical_formula_sum '[Mg3 C1 O4]'
_cell_volume [74.0185]
_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 3 0.0000 0.5000 0.5000 1
C C1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
O O3 1 0.5000 0.5000 0.5000 1
] | 1.365 | 0.15057915057915058 |
MP | Li6Mn(FeO3)2 | data_[Li12Mn2Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2278]
_cell_length_b [6.1517]
_cell_length_c [14.7990]
_cell_angle_alpha [94.4701]
_cell_angle_beta [94.8733]
_cell_angle_gamma [105.0717]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Mn(FeO3)2]
_chemical_formula_sum '[Li12 Mn2 Fe4 O12]'
_cell_volume [281.1909]
_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 0.1758 0.1928 0.6738 1
Li Li1 4 0.1866 0.8617 0.0074 1
Li Li2 4 0.1920 0.5281 0.3384 1
Mn Mn3 2 0.0000 0.0000 0.5000 1
Fe Fe4 4 0.0012 0.3294 0.1654 1
O O5 4 0.1204 0.6462 0.0987 1
O O6 4 0.1255 0.9840 0.7641 1
O O7 4 0.1291 0.3172 0.4313 1
] | 2.891 | 0.31891891891891894 |
MP | TeWSe | data_[Te2W2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4371]
_cell_length_b [3.4371]
_cell_length_c [24.4741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TeWSe]
_chemical_formula_sum '[Te2 W2 Se2]'
_cell_volume [250.3937]
_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
[
Te Te0 1 0.3333 0.6667 0.3751 1
Te Te1 1 0.3333 0.6667 0.5277 1
W W2 1 0.3333 0.6667 0.1504 1
W W3 1 0.6667 0.3333 0.4514 1
Se Se4 1 0.6667 0.3333 0.0833 1
Se Se5 1 0.6667 0.3333 0.2176 1
] | 0.485 | 0.053502482073910645 |
MP | BiBO3 | data_[Bi4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6516]
_cell_length_b [5.1111]
_cell_length_c [8.4610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiBO3]
_chemical_formula_sum '[Bi4 B4 O12]'
_cell_volume [270.9029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.2554 0.2355 0.8777 1
B B1 4 0.2170 0.7439 0.1135 1
O O2 4 0.0814 0.6133 0.6743 1
O O3 4 0.2413 0.0252 0.6370 1
O O4 4 0.3404 0.6325 0.5327 1
] | 3.01 | 0.33204633204633205 |
MP | K2FeH4(SO5)2 | data_[K2Fe1H4S2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
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 [P-1]
_cell_length_a [5.3405]
_cell_length_b [6.7548]
_cell_length_c [7.4692]
_cell_angle_alpha [109.8392]
_cell_angle_beta [94.7972]
_cell_angle_gamma [105.7457]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2FeH4(SO5)2]
_chemical_formula_sum '[K2 Fe1 H4 S2 O10]'
_cell_volume [239.3037]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2109 0.8282 0.2455 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
H H2 2 0.2959 0.3662 0.1277 1
H H3 2 0.3930 0.5664 0.8396 1
S S4 2 0.1459 0.8092 0.7217 1
O O5 2 0.1092 0.2456 0.4128 1
O O6 2 0.1130 0.6602 0.8340 1
O O7 2 0.2335 0.0451 0.8511 1
O O8 2 0.3523 0.7705 0.5982 1
O O9 2 0.4580 0.4874 0.2038 1
] | 1.956 | 0.2157749586321015 |
MP | Li2VF6 | data_[Li6V3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.7360]
_cell_length_b [8.7360]
_cell_length_c [4.5302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2VF6]
_chemical_formula_sum '[Li6 V3 F18]'
_cell_volume [299.4144]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.3438 0.0000 1
V V1 2 0.3333 0.6667 0.4975 1
V V2 1 0.0000 0.0000 0.0000 1
F F3 6 0.1065 0.2130 0.2139 1
F F4 6 0.1305 0.5652 0.2537 1
F F5 6 0.2331 0.4662 0.7363 1
] | 1.937 | 0.21367898510755656 |
MP | K11Cd2Sb5 | data_[K22Cd4Sb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0500]
_cell_length_b [12.1423]
_cell_length_c [12.9937]
_cell_angle_alpha [103.5630]
_cell_angle_beta [97.1862]
_cell_angle_gamma [107.6178]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K11Cd2Sb5]
_chemical_formula_sum '[K22 Cd4 Sb10]'
_cell_volume [1435.8334]
_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 0.0498 0.7058 0.2692 1
K K1 2 0.1238 0.9053 0.0170 1
K K2 2 0.1422 0.4260 0.0371 1
K K3 2 0.2026 0.0789 0.5706 1
K K4 2 0.2034 0.5577 0.5713 1
K K5 2 0.3049 0.8939 0.7763 1
K K6 2 0.3495 0.4119 0.7902 1
K K7 2 0.3652 0.3261 0.4394 1
K K8 2 0.3666 0.8337 0.4692 1
K K9 2 0.3924 0.2475 0.1406 1
K K10 2 0.4132 0.7729 0.1360 1
Cd Cd11 2 0.0538 0.0413 0.2814 1
Cd Cd12 2 0.0539 0.3758 0.2848 1
Sb Sb13 2 0.0010 0.7652 0.5553 1
Sb Sb14 2 0.1897 0.6314 0.8650 1
Sb Sb15 2 0.1920 0.1479 0.8656 1
Sb Sb16 2 0.3371 0.0270 0.3002 1
Sb Sb17 2 0.3392 0.5437 0.3077 1
] | 0.558 | 0.06155543298400442 |
MP | TaP2NCl12 | data_[Ta4P8N4Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9283]
_cell_length_b [8.9530]
_cell_length_c [15.8478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TaP2NCl12]
_chemical_formula_sum '[Ta4 P8 N4 Cl48]'
_cell_volume [1918.9243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
P P1 8 0.1107 0.4293 0.2705 1
N N2 4 0.0000 0.3771 0.2500 1
Cl Cl3 8 0.0381 0.2596 0.5079 1
Cl Cl4 8 0.0669 0.0199 0.1520 1
Cl Cl5 8 0.1319 0.3691 0.8237 1
Cl Cl6 8 0.1576 0.0561 0.9741 1
Cl Cl7 8 0.1645 0.4340 0.1655 1
Cl Cl8 8 0.1959 0.2905 0.3518 1
] | 2.867 | 0.31627137341423056 |
MP | LiGdO2 | data_[Li4Gd4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4156]
_cell_length_b [3.4488]
_cell_length_c [5.3657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiGdO2]
_chemical_formula_sum '[Li4 Gd4 O8]'
_cell_volume [211.2495]
_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 0.0656 0.7500 0.4017 1
Gd Gd1 4 0.1405 0.2500 0.9525 1
O O2 4 0.0261 0.7500 0.7557 1
O O3 4 0.2039 0.7500 0.1933 1
] | 3.28 | 0.3618312189740761 |
MP | TlSbSe2 | data_[Tl4Sb4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2541]
_cell_length_b [4.1524]
_cell_length_c [13.0253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlSbSe2]
_chemical_formula_sum '[Tl4 Sb4 Se8]'
_cell_volume [473.0479]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0571 0.2500 0.3592 1
Tl Tl1 2 0.3161 0.7500 0.8618 1
Sb Sb2 2 0.1837 0.2500 0.1080 1
Sb Sb3 2 0.4193 0.7500 0.6084 1
Se Se4 2 0.0596 0.2500 0.8957 1
Se Se5 2 0.2106 0.2500 0.6077 1
Se Se6 2 0.3480 0.7500 0.3963 1
Se Se7 2 0.3900 0.7500 0.1175 1
] | 0.832 | 0.09178157749586321 |
MP | MnHSeO4 | data_[Mn4H4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1485]
_cell_length_b [8.4517]
_cell_length_c [6.8183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnHSeO4]
_chemical_formula_sum '[Mn4 H4 Se4 O16]'
_cell_volume [375.4335]
_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 0.0000 0.0000 0.0000 1
H H1 4 0.0000 0.0624 0.2500 1
Se Se2 4 0.0000 0.3311 0.7500 1
O O3 8 0.1008 0.2144 0.6164 1
O O4 8 0.1877 0.4417 0.9230 1
] | 0.361 | 0.03982349696635411 |
MP | NdCrGeO5 | data_[Nd4Cr4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.5848]
_cell_length_b [8.6367]
_cell_length_c [5.8799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [NdCrGeO5]
_chemical_formula_sum '[Nd4 Cr4 Ge4 O20]'
_cell_volume [385.1829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1414 0.8258 0.5000 1
Cr Cr1 4 0.0000 0.5000 0.2466 1
Ge Ge2 4 0.1157 0.1431 0.0000 1
O O3 8 0.1048 0.2821 0.2429 1
O O4 4 0.0000 0.0000 0.2070 1
O O5 4 0.1620 0.5763 0.0000 1
O O6 4 0.1645 0.5523 0.5000 1
] | 2.531 | 0.2792057363485935 |
MP | Li2Cr(FeO3)2 | data_[Li6Cr3Fe6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6853]
_cell_length_b [6.6924]
_cell_length_c [8.3739]
_cell_angle_alpha [71.3017]
_cell_angle_beta [71.2322]
_cell_angle_gamma [82.9860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr(FeO3)2]
_chemical_formula_sum '[Li6 Cr3 Fe6 O18]'
_cell_volume [335.9358]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0004 0.3332 0.1695 1
Li Li1 2 0.3366 0.9989 0.1678 1
Li Li2 2 0.3378 0.6648 0.4985 1
Cr Cr3 2 0.0004 0.6684 0.3335 1
Cr Cr4 1 0.0000 0.0000 0.0000 1
Fe Fe5 2 0.3320 0.0007 0.6650 1
Fe Fe6 2 0.3330 0.3338 0.3338 1
Fe Fe7 2 0.3337 0.6634 0.9999 1
O O8 2 0.0111 0.0115 0.7668 1
O O9 2 0.0188 0.6838 0.0822 1
O O10 2 0.0204 0.3538 0.4135 1
O O11 2 0.3118 0.9820 0.9230 1
O O12 2 0.3137 0.6453 0.2567 1
O O13 2 0.3227 0.3241 0.5649 1
O O14 2 0.3414 0.3418 0.1037 1
O O15 2 0.3509 0.0196 0.4108 1
O O16 2 0.3536 0.6855 0.7439 1
] | 0.091 | 0.010038610038610039 |
MP | CrXeF10 | data_[Cr16Xe16F160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6696]
_cell_length_b [18.9985]
_cell_length_c [19.0526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CrXeF10]
_chemical_formula_sum '[Cr16 Xe16 F160]'
_cell_volume [3138.1577]
_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
[
Cr Cr0 8 0.0502 0.1672 0.1651 1
Cr Cr1 8 0.1780 0.0699 0.3283 1
Xe Xe2 8 0.2319 0.2260 0.8996 1
Xe Xe3 8 0.2494 0.5326 0.6233 1
F F4 8 0.0055 0.2430 0.8930 1
F F5 8 0.0327 0.5485 0.1655 1
F F6 8 0.0441 0.6902 0.4208 1
F F7 8 0.0762 0.5789 0.6735 1
F F8 8 0.0764 0.6711 0.9150 1
F F9 8 0.0920 0.5098 0.5514 1
F F10 8 0.0928 0.7283 0.2977 1
F F11 8 0.0979 0.0169 0.5476 1
F F12 8 0.1015 0.5941 0.3201 1
F F13 8 0.1081 0.0908 0.6804 1
F F14 8 0.1310 0.1446 0.2589 1
F F15 8 0.1502 0.1386 0.9425 1
F F16 8 0.1597 0.1423 0.3922 1
F F17 8 0.1706 0.0975 0.1250 1
F F18 8 0.1925 0.2323 0.1560 1
F F19 8 0.2013 0.1694 0.8125 1
F F20 8 0.2046 0.0130 0.2521 1
F F21 8 0.2261 0.2454 0.4996 1
F F22 8 0.2272 0.0060 0.3912 1
F F23 8 0.2385 0.6227 0.5721 1
] | 1.518 | 0.1674572531715389 |
MP | NaH4CNO2 | data_[Na4H16C4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1534]
_cell_length_b [10.8908]
_cell_length_c [6.8279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH4CNO2]
_chemical_formula_sum '[Na4 H16 C4 N4 O8]'
_cell_volume [449.2394]
_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 0.0590 0.6504 0.4351 1
H H1 4 0.1817 0.5566 0.8186 1
H H2 4 0.2295 0.2054 0.4130 1
H H3 4 0.3541 0.0124 0.2163 1
H H4 4 0.3732 0.2387 0.7770 1
C C5 4 0.2567 0.6569 0.1216 1
N N6 4 0.3852 0.5894 0.2155 1
O O7 4 0.1979 0.5178 0.6927 1
O O8 4 0.2236 0.2340 0.8069 1
] | 5.323 | 0.5872035300606729 |
MP | P2O5 | data_[P30O75]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.2376]
_cell_length_b [12.9223]
_cell_length_c [13.2593]
_cell_angle_alpha [94.9009]
_cell_angle_beta [102.3778]
_cell_angle_gamma [90.2486]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [P2O5]
_chemical_formula_sum '[P30 O75]'
_cell_volume [1873.3080]
_cell_formula_units_Z [15]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0246 0.9175 0.4860 1
P P1 1 0.0377 0.3415 0.6316 1
P P2 1 0.0456 0.8412 0.1493 1
P P3 1 0.0977 0.0022 0.8343 1
P P4 1 0.1092 0.4065 0.4928 1
P P5 1 0.1839 0.0941 0.2101 1
P P6 1 0.1951 0.6566 0.1971 1
P P7 1 0.2057 0.4245 0.8404 1
P P8 1 0.2058 0.0382 0.6489 1
P P9 1 0.2372 0.7944 0.8578 1
P P10 1 0.2635 0.6042 0.7367 1
P P11 1 0.3684 0.6853 0.3932 1
P P12 1 0.4170 0.2755 0.8114 1
P P13 1 0.4445 0.3350 0.3537 1
P P14 1 0.4761 0.5087 0.5219 1
P P15 1 0.5106 0.8180 0.8501 1
P P16 1 0.5183 0.6047 0.2385 1
P P17 1 0.5494 0.9993 0.0121 1
P P18 1 0.5947 0.2053 0.3629 1
P P19 1 0.6188 0.9130 0.2375 1
P P20 1 0.6299 0.8631 0.6699 1
P P21 1 0.6373 0.6151 0.8607 1
P P22 1 0.6770 0.6867 0.1728 1
P P23 1 0.6971 0.6363 0.6439 1
P P24 1 0.7892 0.0930 0.0029 1
P P25 1 0.8270 0.0034 0.7925 1
P P26 1 0.8855 0.4132 0.0969 1
P P27 1 0.8991 0.7186 0.9518 1
P P28 1 0.9327 0.0375 0.2113 1
P P29 1 0.9347 0.3105 0.2839 1
O O30 1 0.0211 0.3170 0.3881 1
O O31 1 0.0394 0.0933 0.1595 1
O O32 1 0.0868 0.0228 0.5498 1
O O33 1 0.0900 0.3950 0.7415 1
O O34 1 0.0970 0.7600 0.2218 1
O O35 1 0.0994 0.8623 0.4213 1
O O36 1 0.1056 0.5737 0.1469 1
O O37 1 0.1073 0.8948 0.0818 1
O O38 1 0.1145 0.0641 0.9332 1
O O39 1 0.1280 0.0599 0.7419 1
O O40 1 0.1570 0.3215 0.5725 1
O O41 1 0.1657 0.8948 0.8224 1
O O42 1 0.1771 0.4686 0.4381 1
O O43 1 0.1796 0.3945 0.9366 1
O O44 1 0.1936 0.7163 0.7592 1
O O45 1 0.1946 0.5524 0.6382 1
O O46 1 0.2021 0.0580 0.3146 1
O O47 1 0.2302 0.5431 0.8335 1
O O48 1 0.2430 0.7629 0.9609 1
O O49 1 0.2466 0.6375 0.3203 1
O O50 1 0.2583 0.1375 0.1462 1
O O51 1 0.2845 0.9467 0.6607 1
O O52 1 0.2944 0.7044 0.1598 1
O O53 1 0.3162 0.3688 0.8016 1
O O54 1 0.3165 0.3469 0.3056 1
O O55 1 0.3584 0.1770 0.7577 1
O O56 1 0.3691 0.7881 0.4473 1
O O57 1 0.3768 0.8324 0.8462 1
O O58 1 0.3910 0.5958 0.4749 1
O O59 1 0.3959 0.6317 0.7629 1
O O60 1 0.4233 0.0304 0.9820 1
O O61 1 0.4421 0.4592 0.6067 1
O O62 1 0.4641 0.5002 0.2151 1
O O63 1 0.4790 0.6708 0.3342 1
O O64 1 0.4791 0.2354 0.4207 1
O O65 1 0.4957 0.8891 0.2502 1
O O66 1 0.5066 0.4361 0.4296 1
O O67 1 0.5238 0.6718 0.1415 1
O O68 1 0.5374 0.8242 0.7413 1
O O69 1 0.5529 0.3091 0.2943 1
O O70 1 0.5613 0.1107 0.2848 1
O O71 1 0.5723 0.7179 0.8982 1
O O72 1 0.5799 0.9401 0.6010 1
O O73 1 0.5840 0.9045 0.9258 1
O O74 1 0.6021 0.2700 0.6734 1
O O75 1 0.6076 0.9557 0.1136 1
O O76 1 0.6104 0.5174 0.8976 1
O O77 1 0.6105 0.5694 0.5544 1
O O78 1 0.6387 0.6249 0.7451 1
O O79 1 0.6441 0.0845 0.9881 1
O O80 1 0.6606 0.7532 0.6187 1
O O81 1 0.6672 0.6204 0.2759 1
O O82 1 0.6966 0.8088 0.2135 1
O O83 1 0.7058 0.3181 0.7019 1
O O84 1 0.7141 0.2181 0.4359 1
O O85 1 0.7194 0.9828 0.3038 1
O O86 1 0.7513 0.8923 0.7572 1
O O87 1 0.7532 0.3323 0.7992 1
O O88 1 0.7703 0.4398 0.1261 1
O O89 1 0.7801 0.6539 0.9227 1
O O90 1 0.7850 0.0921 0.7356 1
O O91 1 0.8214 0.0107 0.9135 1
O O92 1 0.8242 0.2464 0.2546 1
O O93 1 0.8262 0.6142 0.6607 1
O O94 1 0.8332 0.0271 0.0984 1
O O95 1 0.8342 0.1999 0.0070 1
O O96 1 0.9035 0.8985 0.5050 1
O O97 1 0.9187 0.7617 0.0641 1
O O98 1 0.9448 0.4198 0.0105 1
O O99 1 0.9498 0.2568 0.6236 1
O O100 1 0.9575 0.9580 0.7891 1
O O101 1 0.9632 0.9109 0.2095 1
O O102 1 0.9712 0.7368 0.8763 1
O O103 1 0.9814 0.3721 0.2032 1
O O104 1 0.9978 0.4332 0.5486 1
] | 0.281 | 0.030998345284059575 |
MP | Na6Ga5Si7H15O32 | data_[Na6Ga5Si7H15O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8815]
_cell_length_b [9.2919]
_cell_length_c [9.3437]
_cell_angle_alpha [90.5789]
_cell_angle_beta [91.1256]
_cell_angle_gamma [90.8763]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na6Ga5Si7H15O32]
_chemical_formula_sum '[Na6 Ga5 Si7 H15 O32]'
_cell_volume [770.8245]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0260 0.9550 0.9466 1
Na Na1 1 0.3483 0.6396 0.6192 1
Na Na2 1 0.3513 0.3803 0.3760 1
Na Na3 1 0.5943 0.3130 0.6652 1
Na Na4 1 0.6250 0.6555 0.3449 1
Na Na5 1 0.8818 0.1594 0.1452 1
Ga Ga6 1 0.0345 0.2607 0.5074 1
Ga Ga7 1 0.3536 0.9663 0.8013 1
Ga Ga8 1 0.4591 0.0041 0.2330 1
Ga Ga9 1 0.7525 0.4976 0.0013 1
Ga Ga10 1 0.7656 0.9969 0.4958 1
Si Si11 1 0.0010 0.5019 0.7456 1
Si Si12 1 0.0110 0.7359 0.4936 1
Si Si13 1 0.0206 0.4982 0.2501 1
Si Si14 1 0.2484 0.4933 0.9961 1
Si Si15 1 0.2512 0.9916 0.5009 1
Si Si16 1 0.4817 0.2460 0.9951 1
Si Si17 1 0.4929 0.7375 0.0072 1
H H18 1 0.1712 0.1196 0.1899 1
H H19 1 0.3211 0.3245 0.6836 1
H H20 1 0.3327 0.6818 0.3152 1
H H21 1 0.5823 0.7795 0.7820 1
H H22 1 0.6012 0.2788 0.2689 1
H H23 1 0.7190 0.9188 0.2565 1
H H24 1 0.7215 0.6150 0.7298 1
H H25 1 0.7228 0.7295 0.6125 1
H H26 1 0.7313 0.3929 0.2803 1
H H27 1 0.7404 0.0729 0.7336 1
H H28 1 0.7679 0.2151 0.8974 1
H H29 1 0.7809 0.2293 0.3967 1
H H30 1 0.7814 0.7850 0.0968 1
H H31 1 0.9224 0.2062 0.8216 1
H H32 1 0.9320 0.8246 0.1835 1
O O33 1 0.0451 0.6249 0.6258 1
O O34 1 0.0844 0.3769 0.3570 1
O O35 1 0.1116 0.1117 0.1025 1
O O36 1 0.1374 0.1085 0.5719 1
O O37 1 0.1411 0.4662 0.8546 1
O O38 1 0.1439 0.5430 0.1302 1
O O39 1 0.1477 0.8449 0.4573 1
O O40 1 0.2032 0.8514 0.8374 1
O O41 1 0.3201 0.0647 0.3558 1
O O42 1 0.3477 0.3550 0.0439 1
O O43 1 0.3642 0.3901 0.6147 1
O O44 1 0.3739 0.6138 0.9553 1
O O45 1 0.3882 0.6173 0.3771 1
O O46 1 0.3890 0.9459 0.6047 1
O O47 1 0.4303 0.8434 0.1269 1
O O48 1 0.4362 0.1413 0.8636 1
O O49 1 0.5406 0.1644 0.1428 1
O O50 1 0.5415 0.8356 0.8657 1
O O51 1 0.6336 0.3406 0.9427 1
O O52 1 0.6446 0.9403 0.3332 1
O O53 1 0.6492 0.6580 0.0671 1
O O54 1 0.6503 0.6648 0.6627 1
O O55 1 0.6532 0.3454 0.3414 1
O O56 1 0.6784 0.0802 0.6454 1
O O57 1 0.8479 0.8680 0.1306 1
O O58 1 0.8538 0.1490 0.8810 1
O O59 1 0.8563 0.8233 0.5285 1
O O60 1 0.8572 0.5547 0.8414 1
O O61 1 0.8637 0.4422 0.1646 1
O O62 1 0.8652 0.1579 0.4094 1
O O63 1 0.9480 0.3544 0.6601 1
O O64 1 0.9708 0.6426 0.3436 1
] | 1.426 | 0.15730832873690018 |
MP | PbClF | data_[Pb2Cl2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.7446]
_cell_length_b [5.8221]
_cell_length_c [5.8284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [PbClF]
_chemical_formula_sum '[Pb2 Cl2 F2]'
_cell_volume [160.9264]
_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
[
Pb Pb0 2 0.3636 0.7543 0.7409 1
Cl Cl1 2 0.4988 0.7547 0.2391 1
F F2 2 0.1293 0.2424 0.2648 1
] | 2.607 | 0.2875896304467733 |
MP | H3NO4 | data_[H12N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.6144]
_cell_length_b [8.3724]
_cell_length_c [5.3097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H3NO4]
_chemical_formula_sum '[H12 N4 O16]'
_cell_volume [294.0465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0918 0.8186 0.6423 1
H H1 4 0.1011 0.8303 0.3334 1
H H2 4 0.1443 0.6624 0.4776 1
N N3 4 0.2151 0.6041 0.9777 1
O O4 4 0.0591 0.7619 0.4802 1
O O5 4 0.1220 0.7362 0.9744 1
O O6 4 0.2338 0.0420 0.6859 1
O O7 4 0.2429 0.0334 0.2715 1
] | 3.354 | 0.3699944842801986 |
MP | Li2TcO3 | data_[Li16Tc8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.8542]
_cell_length_b [8.3975]
_cell_length_c [10.3057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2TcO3]
_chemical_formula_sum '[Li16 Tc8 O24]'
_cell_volume [415.0041]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2397 0.4204 0.4997 1
Li Li1 4 0.0000 0.4159 0.7500 1
Li Li2 4 0.2500 0.2500 0.0000 1
Tc Tc3 4 0.0000 0.0830 0.7500 1
Tc Tc4 4 0.0000 0.2497 0.2500 1
O O5 8 0.1224 0.4208 0.1290 1
O O6 8 0.1228 0.2532 0.6278 1
O O7 8 0.1327 0.0833 0.1276 1
] | 0.409 | 0.04511858797573083 |
MP | Mg2ZnHg | data_[Mg4Zn2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8810]
_cell_length_b [11.9048]
_cell_length_c [16.8014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2ZnHg]
_chemical_formula_sum '[Mg4 Zn2 Hg2]'
_cell_volume [2376.4158]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2488 0.0000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
] | 0.249 | 0.027468284611141754 |
MP | Li3VF7 | data_[Li9V3F21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.1343]
_cell_length_b [6.1343]
_cell_length_c [13.8071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li3VF7]
_chemical_formula_sum '[Li9 V3 F21]'
_cell_volume [449.9488]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0092 0.5046 0.8811 1
V V1 3 0.0000 0.0000 0.0017 1
F F2 9 0.0407 0.5203 0.7404 1
F F3 9 0.1825 0.3650 0.5876 1
F F4 3 0.0000 0.0000 0.2473 1
] | 1.921 | 0.21191395477109765 |
MP | Li4Ti3V4Cr2O18 | data_[Li8Ti6V8Cr4O36]
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
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [2.9521]
_cell_length_b [9.0807]
_cell_length_c [25.5886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li4Ti3V4Cr2O18]
_chemical_formula_sum '[Li8 Ti6 V8 Cr4 O36]'
_cell_volume [685.9572]
_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 0.0532 0.4884 1
Li Li1 2 0.0000 0.0801 0.7084 1
Li Li2 2 0.0000 0.4300 0.3032 1
Li Li3 2 0.0000 0.4434 0.5067 1
Ti Ti4 2 0.0000 0.2356 0.3939 1
Ti Ti5 2 0.0000 0.2540 0.6045 1
Ti Ti6 2 0.5000 0.4057 0.6961 1
V V7 2 0.0000 0.2272 0.8082 1
V V8 2 0.0000 0.2533 0.1943 1
V V9 2 0.5000 0.1028 0.0864 1
V V10 2 0.5000 0.3999 0.9130 1
Cr Cr11 2 0.0000 0.2506 0.9997 1
Cr Cr12 2 0.5000 0.0992 0.3046 1
O O13 2 0.0000 0.0470 0.5842 1
O O14 2 0.0000 0.0553 0.3551 1
O O15 2 0.0000 0.1464 0.2558 1
O O16 2 0.0000 0.2401 0.0778 1
O O17 2 0.0000 0.2612 0.9221 1
O O18 2 0.0000 0.3559 0.7441 1
O O19 2 0.0000 0.4395 0.6466 1
O O20 2 0.0000 0.4530 0.4147 1
O O21 2 0.5000 0.0999 0.0069 1
O O22 2 0.5000 0.1079 0.7773 1
O O23 2 0.5000 0.1430 0.1599 1
O O24 2 0.5000 0.1879 0.4388 1
O O25 2 0.5000 0.2050 0.6595 1
O O26 2 0.5000 0.2995 0.3406 1
O O27 2 0.5000 0.3101 0.5613 1
O O28 2 0.5000 0.3491 0.8397 1
O O29 2 0.5000 0.3924 0.2160 1
O O30 2 0.5000 0.4017 0.9921 1
] | 0.319 | 0.03519029233314948 |
MP | Ho2V2O7 | data_[Ho4V4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6622]
_cell_length_b [9.4996]
_cell_length_c [5.2430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho2V2O7]
_chemical_formula_sum '[Ho4 V4 O14]'
_cell_volume [326.1813]
_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
[
Ho Ho0 4 0.0000 0.3125 0.5000 1
V V1 4 0.2453 0.0000 0.8993 1
O O2 8 0.2281 0.1625 0.7061 1
O O3 4 0.0775 0.5000 0.7774 1
O O4 2 0.0000 0.0000 0.0000 1
] | 0.507 | 0.05592939878654165 |
MP | SbS(BrF2)3 | data_[Sb4S4Br12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.4933]
_cell_length_b [9.5746]
_cell_length_c [12.7793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SbS(BrF2)3]
_chemical_formula_sum '[Sb4 S4 Br12 F24]'
_cell_volume [1039.2172]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1944 0.0378 0.6915 1
S S1 4 0.1553 0.4737 0.5207 1
Br Br2 4 0.1373 0.5021 0.1211 1
Br Br3 4 0.1504 0.6701 0.4337 1
Br Br4 4 0.2173 0.3189 0.4022 1
F F5 4 0.0276 0.9528 0.6138 1
F F6 4 0.0661 0.0461 0.8147 1
F F7 4 0.1232 0.2211 0.6525 1
F F8 4 0.1328 0.8809 0.2704 1
F F9 4 0.1719 0.9661 0.0701 1
F F10 4 0.2286 0.1441 0.2324 1
] | 2.655 | 0.29288472145615 |
MP | K3Mn4P5H3O20 | data_[K12Mn16P20H12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
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 [Cc]
_cell_length_a [12.7156]
_cell_length_b [10.6097]
_cell_length_c [13.8521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K3Mn4P5H3O20]
_chemical_formula_sum '[K12 Mn16 P20 H12 O80]'
_cell_volume [1815.8147]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2397 0.0726 0.5853 1
K K1 4 0.2649 0.4263 0.4156 1
K K2 4 0.4999 0.4996 0.7518 1
Mn Mn3 4 0.0004 0.4983 0.9997 1
Mn Mn4 4 0.0006 0.3551 0.7511 1
Mn Mn5 4 0.2391 0.2824 0.1670 1
Mn Mn6 4 0.2596 0.2181 0.8332 1
P P7 4 0.0622 0.2040 0.9632 1
P P8 4 0.2260 0.4337 0.6576 1
P P9 4 0.2741 0.0665 0.3421 1
P P10 4 0.4380 0.2923 0.0364 1
P P11 4 0.5000 0.1231 0.7502 1
H H12 4 0.0019 0.0122 0.5053 1
H H13 4 0.1433 0.2065 0.3318 1
H H14 4 0.3569 0.2937 0.6683 1
O O15 4 0.0036 0.3202 0.5108 1
O O16 4 0.0176 0.0917 0.5577 1
O O17 4 0.0321 0.4678 0.3415 1
O O18 4 0.0974 0.2356 0.8646 1
O O19 4 0.0976 0.2900 0.2445 1
O O20 4 0.1560 0.4990 0.0651 1
O O21 4 0.1621 0.1761 0.0481 1
O O22 4 0.1673 0.3398 0.7117 1
O O23 4 0.1869 0.1440 0.3849 1
O O24 4 0.2150 0.0363 0.7716 1
O O25 4 0.2849 0.4635 0.2282 1
O O26 4 0.3134 0.3562 0.6151 1
O O27 4 0.3326 0.1604 0.2877 1
O O28 4 0.3409 0.3264 0.9516 1
O O29 4 0.3444 0.0006 0.9345 1
O O30 4 0.4022 0.2100 0.7557 1
O O31 4 0.4048 0.2662 0.1361 1
O O32 4 0.4681 0.0319 0.6589 1
O O33 4 0.4871 0.4124 0.4430 1
O O34 4 0.4957 0.1822 0.4884 1
] | 0.854 | 0.09420849420849421 |
MP | Ni3OF5 | data_[Ni6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6897]
_cell_length_b [5.6229]
_cell_length_c [7.7621]
_cell_angle_alpha [93.7537]
_cell_angle_beta [90.0048]
_cell_angle_gamma [90.0010]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ni3OF5]
_chemical_formula_sum '[Ni6 O2 F10]'
_cell_volume [204.2456]
_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
[
Ni Ni0 1 0.0058 0.6613 0.6648 1
Ni Ni1 1 0.0061 0.3312 0.3404 1
Ni Ni2 1 0.0087 0.0060 0.9954 1
Ni Ni3 1 0.4820 0.1717 0.6696 1
Ni Ni4 1 0.4967 0.4922 0.0003 1
Ni Ni5 1 0.5038 0.8349 0.3307 1
O O6 1 0.1946 0.3698 0.5672 1
O O7 1 0.3031 0.2039 0.8983 1
F F8 1 0.1958 0.0342 0.2325 1
F F9 1 0.1976 0.7016 0.8988 1
F F10 1 0.3026 0.5362 0.2324 1
F F11 1 0.3034 0.8685 0.5641 1
F F12 1 0.6931 0.1328 0.4380 1
F F13 1 0.6981 0.7978 0.0961 1
F F14 1 0.6994 0.4643 0.7681 1
F F15 1 0.8008 0.6314 0.4335 1
F F16 1 0.8021 0.9644 0.7640 1
F F17 1 0.8063 0.2977 0.1057 1
] | 0.782 | 0.08626585769442913 |
MP | BaCN2 | data_[Ba3C3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3400]
_cell_length_b [4.3400]
_cell_length_c [15.4824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaCN2]
_chemical_formula_sum '[Ba3 C3 N6]'
_cell_volume [252.5467]
_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
[
Ba Ba0 3 0.0000 0.0000 0.0000 1
C C1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.4198 1
] | 2.851 | 0.31450634307777164 |
MP | Y2W2O9 | data_[Y8W8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6907]
_cell_length_b [9.7494]
_cell_length_c [9.2395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2W2O9]
_chemical_formula_sum '[Y8 W8 O36]'
_cell_volume [657.2348]
_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 0.2263 0.5572 0.1552 1
Y Y1 4 0.2926 0.5505 0.5706 1
W W2 4 0.0683 0.2492 0.2356 1
W W3 4 0.4249 0.2266 0.5364 1
O O4 4 0.0055 0.6137 0.9081 1
O O5 4 0.0636 0.5893 0.3504 1
O O6 4 0.1083 0.7161 0.6656 1
O O7 4 0.2251 0.1176 0.4186 1
O O8 4 0.2553 0.1794 0.1373 1
O O9 4 0.2686 0.1346 0.8605 1
O O10 4 0.4019 0.7025 0.0656 1
O O11 4 0.4419 0.6021 0.3903 1
O O12 4 0.4983 0.5931 0.8159 1
] | 3.457 | 0.3813568670711528 |
MP | Ca3Ti2O7 | data_[Ca12Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [19.4756]
_cell_length_b [5.4630]
_cell_length_c [5.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca3Ti2O7]
_chemical_formula_sum '[Ca12 Ti8 O28]'
_cell_volume [589.1449]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1877 0.2585 0.9560 1
Ca Ca1 4 0.0000 0.2536 0.0388 1
Ti Ti2 8 0.1000 0.2512 0.4885 1
O O3 8 0.0838 0.4611 0.7970 1
O O4 8 0.1134 0.0416 0.2151 1
O O5 8 0.1978 0.3182 0.5261 1
O O6 4 0.0000 0.1757 0.4873 1
] | 2.53 | 0.2790954219525648 |
MP | Li4MnFe3(BO3)4 | data_[Li4Mn1Fe3B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2323]
_cell_length_b [6.1676]
_cell_length_c [9.0059]
_cell_angle_alpha [73.5429]
_cell_angle_beta [88.7032]
_cell_angle_gamma [65.5070]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4MnFe3(BO3)4]
_chemical_formula_sum '[Li4 Mn1 Fe3 B4 O12]'
_cell_volume [252.1375]
_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 0.1844 0.3272 0.1173 1
Li Li1 1 0.3162 0.6737 0.3839 1
Li Li2 1 0.6841 0.3298 0.6183 1
Li Li3 1 0.8165 0.6728 0.8817 1
Mn Mn4 1 0.7174 0.2293 0.3033 1
Fe Fe5 1 0.2227 0.2321 0.8001 1
Fe Fe6 1 0.2779 0.7676 0.6999 1
Fe Fe7 1 0.7793 0.7644 0.1980 1
B B8 1 0.1987 0.2619 0.4658 1
B B9 1 0.3000 0.7420 0.0344 1
B B10 1 0.6995 0.2576 0.9638 1
B B11 1 0.8015 0.7389 0.5351 1
O O12 1 0.0523 0.3206 0.3229 1
O O13 1 0.0580 0.7049 0.0304 1
O O14 1 0.0929 0.1753 0.6041 1
O O15 1 0.4055 0.8241 0.8952 1
O O16 1 0.4416 0.2976 0.4737 1
O O17 1 0.4500 0.6868 0.1763 1
O O18 1 0.5470 0.3168 0.8216 1
O O19 1 0.5576 0.7054 0.5315 1
O O20 1 0.5953 0.1720 0.1014 1
O O21 1 0.9074 0.8200 0.3964 1
O O22 1 0.9416 0.2950 0.9680 1
O O23 1 0.9529 0.6840 0.6768 1
] | 3.289 | 0.3628240485383343 |
MP | MgCO3 | data_[Mg4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.8506]
_cell_length_b [8.5083]
_cell_length_c [3.6468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [MgCO3]
_chemical_formula_sum '[Mg4 C4 O12]'
_cell_volume [181.5332]
_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 4 0.0000 0.2124 0.2500 1
C C1 4 0.1525 0.5000 0.0000 1
O O2 8 0.2263 0.1196 0.6475 1
O O3 4 0.0000 0.4172 0.7500 1
] | 5.437 | 0.5997793712079427 |
MP | LiMgAs | data_[Li4Mg4As4]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2134]
_cell_length_b [6.2134]
_cell_length_c [6.2134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiMgAs]
_chemical_formula_sum '[Li4 Mg4 As4]'
_cell_volume [239.8713]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
As As2 4 0.2500 0.2500 0.7500 1
] | 1.372 | 0.15135135135135136 |
MP | Zn4P6N12O | data_[Zn8P12N24O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.0989]
_cell_length_b [8.0989]
_cell_length_c [8.0989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Zn4P6N12O]
_chemical_formula_sum '[Zn8 P12 N24 O2]'
_cell_volume [531.2190]
_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 8 0.1494 0.1494 0.1494 1
P P1 12 0.0000 0.2500 0.5000 1
N N2 24 0.0972 0.3620 0.6380 1
O O3 2 0.0000 0.0000 0.0000 1
] | 2.972 | 0.3278543849972422 |
MP | BaBi12Mo4WO34 | data_[Ba2Bi24Mo8W2O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.9699]
_cell_length_b [5.9253]
_cell_length_c [25.5717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [BaBi12Mo4WO34]
_chemical_formula_sum '[Ba2 Bi24 Mo8 W2 O68]'
_cell_volume [1768.2196]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.5000 0.5000 0.0000 1
Bi Bi1 4 0.0423 0.4298 0.3250 1
Bi Bi2 4 0.0787 0.0280 0.0931 1
Bi Bi3 4 0.1560 0.0714 0.7451 1
Bi Bi4 4 0.2450 0.0341 0.3976 1
Bi Bi5 4 0.2635 0.4744 0.6587 1
Bi Bi6 4 0.3615 0.4736 0.8215 1
Mo Mo7 4 0.1547 0.4765 0.9863 1
Mo Mo8 4 0.4233 0.0083 0.0799 1
W W9 2 0.5000 0.0219 0.2500 1
O O10 4 0.0411 0.3224 0.4695 1
O O11 4 0.0647 0.0894 0.3675 1
O O12 4 0.1135 0.2098 0.9528 1
O O13 4 0.1232 0.2353 0.6551 1
O O14 4 0.1337 0.2757 0.1591 1
O O15 4 0.2049 0.4548 0.0581 1
O O16 4 0.2284 0.2859 0.3321 1
O O17 4 0.2357 0.2162 0.8338 1
O O18 4 0.2652 0.3766 0.7417 1
O O19 4 0.2700 0.4134 0.4584 1
O O20 4 0.2974 0.0104 0.6077 1
O O21 4 0.3736 0.2032 0.2410 1
O O22 4 0.3787 0.0766 0.0105 1
O O23 4 0.4769 0.2332 0.3942 1
O O24 4 0.4931 0.1583 0.6922 1
O O25 4 0.4980 0.2541 0.9147 1
O O26 2 0.0000 0.2439 0.2500 1
O O27 2 0.0000 0.2682 0.7500 1
] | 3.348 | 0.3693325979040265 |
MP | Na3VO3 | data_[Na12V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9232]
_cell_length_b [12.7826]
_cell_length_c [6.3331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3VO3]
_chemical_formula_sum '[Na12 V4 O12]'
_cell_volume [405.5507]
_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 0.0747 0.0933 0.8584 1
Na Na1 4 0.4438 0.2218 0.3006 1
Na Na2 4 0.4674 0.0161 0.7193 1
V V3 4 0.0806 0.6647 0.2525 1
O O4 4 0.0271 0.7260 0.9462 1
O O5 4 0.1812 0.0625 0.3008 1
O O6 4 0.4481 0.6273 0.4530 1
] | 0.193 | 0.02129067843353558 |
MP | Fe5O3F7 | data_[Fe20O12F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.8367]
_cell_length_b [6.7513]
_cell_length_c [15.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Fe5O3F7]
_chemical_formula_sum '[Fe20 O12 F28]'
_cell_volume [720.6295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0001 0.9741 0.3982 1
Fe Fe1 4 0.0046 0.4988 0.3001 1
Fe Fe2 4 0.0094 0.0322 0.1917 1
Fe Fe3 4 0.0324 0.4914 0.8963 1
Fe Fe4 2 0.0000 0.5252 0.5000 1
Fe Fe5 2 0.0000 0.9936 0.0000 1
O O6 4 0.0009 0.6777 0.3976 1
O O7 4 0.0022 0.3161 0.7938 1
O O8 4 0.1845 0.0034 0.1009 1
F F9 4 0.0011 0.2940 0.4015 1
F F10 4 0.0041 0.7082 0.7948 1
F F11 4 0.1969 0.0027 0.7067 1
F F12 4 0.1999 0.0027 0.2951 1
F F13 4 0.2050 0.0031 0.8973 1
F F14 4 0.2069 0.9913 0.5002 1
F F15 2 0.0000 0.3103 0.0000 1
F F16 2 0.0000 0.6795 0.0000 1
] | 0.644 | 0.07104247104247105 |
MP | CsH24Ru(SO10)2 | data_[Cs4H96Ru4S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.4747]
_cell_length_b [12.4747]
_cell_length_c [12.4747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsH24Ru(SO10)2]
_chemical_formula_sum '[Cs4 H96 Ru4 S8 O80]'
_cell_volume [1941.2770]
_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 0.0000 0.5000 1
H H1 24 0.0084 0.2295 0.2808 1
H H2 24 0.0235 0.2100 0.9373 1
H H3 24 0.0278 0.7059 0.4372 1
H H4 24 0.1276 0.2206 0.3182 1
Ru Ru5 4 0.0000 0.0000 0.0000 1
S S6 8 0.1738 0.6738 0.8262 1
O O7 24 0.0004 0.0021 0.8364 1
O O8 24 0.0533 0.2093 0.3434 1
O O9 24 0.0641 0.7211 0.8338 1
O O10 8 0.2434 0.7434 0.7566 1
] | 0.603 | 0.06651958080529509 |
Subsets and Splits