Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | FePO4 | data_[Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3604]
_cell_length_b [8.6567]
_cell_length_c [7.9716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe4 P4 O16]'
_cell_volume [335.3917]
_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 0.2486 0.0312 0.2896 1
P P1 4 0.3037 0.6883 0.1852 1
O O2 4 0.0964 0.6026 0.2371 1
O O3 4 0.2119 0.6436 0.6322 1
O O4 4 0.3421 0.5973 0.0252 1
O O5 4 0.3962 0.1780 0.1629 1
] | 1.593 | 0.095 | 0.4061 | 0.0893 |
MP | V3(PO4)2 | data_[V12P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7590]
_cell_length_b [11.6188]
_cell_length_c [6.3955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V3(PO4)2]
_chemical_formula_sum '[V12 P8 O32]'
_cell_volume [642.1206]
_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 0.0696 0.1150 0.1368 1
V V1 4 0.2766 0.0862 0.6687 1
V V2 4 0.3606 0.6895 0.6166 1
P P3 4 0.0899 0.6330 0.8875 1
P P4 4 0.3975 0.0878 0.1948 1
O O5 4 0.0645 0.1985 0.6045 1
O O6 4 0.0742 0.5666 0.6718 1
O O7 4 0.1316 0.5613 0.0913 1
O O8 4 0.2239 0.7200 0.8716 1
O O9 4 0.2723 0.0792 0.9921 1
O O10 4 0.2984 0.1280 0.3609 1
O O11 4 0.4784 0.5307 0.7479 1
O O12 4 0.4807 0.6813 0.3339 1
] | 2.026 | 0.073 | 0.458 | 0.0729 |
MP | LiVSiO4 | data_[Li3V3Si3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [5.4139]
_cell_length_b [5.4139]
_cell_length_c [12.4638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [LiVSiO4]
_chemical_formula_sum '[Li3 V3 Si3 O12]'
_cell_volume [316.3691]
_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 3 0.0000 0.0000 0.0000 1
V V1 3 0.0000 0.5000 0.8333 1
Si Si2 3 0.0000 0.5000 0.3333 1
O O3 12 0.1835 0.3948 0.2606 1
] | 2.345 | 0.087 | 0.4909 | 0.0835 |
MP | Li3Sn2(PO4)3 | data_[Li12Sn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P1]
_cell_length_a [9.0128]
_cell_length_b [9.3543]
_cell_length_c [16.2993]
_cell_angle_alpha [86.9990]
_cell_angle_beta [73.9877]
_cell_angle_gamma [61.2319]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Sn2(PO4)3]
_chemical_formula_sum '[Li12 Sn8 P12 O48]'
_cell_volume [1152.5545]
_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 0.1340 0.1656 0.4660 1
Li Li1 1 0.2353 0.6661 0.9661 1
Li Li2 1 0.3229 0.5530 0.6581 1
Li Li3 1 0.4310 0.7512 0.2503 1
Li Li4 1 0.4748 0.0527 0.1558 1
Li Li5 1 0.5081 0.9946 0.5005 1
Li Li6 1 0.5220 0.9471 0.8442 1
Li Li7 1 0.5716 0.2461 0.7501 1
Li Li8 1 0.6838 0.4489 0.3439 1
Li Li9 1 0.7651 0.3329 0.0351 1
Li Li10 1 0.8689 0.8313 0.5360 1
Li Li11 1 0.9973 0.5047 0.9960 1
Sn Sn12 1 0.1274 0.9846 0.6638 1
Sn Sn13 1 0.2079 0.0471 0.0305 1
Sn Sn14 1 0.2242 0.4838 0.1641 1
Sn Sn15 1 0.2838 0.4522 0.4707 1
Sn Sn16 1 0.7153 0.5463 0.5296 1
Sn Sn17 1 0.7758 0.5160 0.8368 1
Sn Sn18 1 0.7932 0.9536 0.9703 1
Sn Sn19 1 0.8721 0.0156 0.3366 1
P P20 1 0.0060 0.2633 0.1775 1
P P21 1 0.0274 0.1397 0.8821 1
P P22 1 0.0470 0.3608 0.6186 1
P P23 1 0.3781 0.7579 0.4515 1
P P24 1 0.4122 0.2583 0.9520 1
P P25 1 0.4458 0.2365 0.3233 1
P P26 1 0.5536 0.7625 0.6769 1
P P27 1 0.5888 0.7415 0.0484 1
P P28 1 0.6216 0.2409 0.5490 1
P P29 1 0.9506 0.6396 0.3821 1
P P30 1 0.9737 0.8603 0.1181 1
P P31 1 0.9946 0.7366 0.8237 1
O O32 1 0.0232 0.6805 0.1026 1
O O33 1 0.0245 0.4189 0.1706 1
O O34 1 0.0337 0.0898 0.7937 1
O O35 1 0.0496 0.6286 0.4511 1
O O36 1 0.0542 0.7622 0.9032 1
O O37 1 0.0811 0.5910 0.2937 1
O O38 1 0.1213 0.7294 0.7383 1
O O39 1 0.1311 0.4759 0.5963 1
O O40 1 0.1311 0.8708 0.0494 1
O O41 1 0.1927 0.1802 0.6035 1
O O42 1 0.1985 0.1057 0.1564 1
O O43 1 0.2042 0.0243 0.9045 1
O O44 1 0.2290 0.9340 0.4655 1
O O45 1 0.2347 0.2530 0.9927 1
O O46 1 0.2821 0.2607 0.4031 1
O O47 1 0.3168 0.6392 0.5083 1
O O48 1 0.3698 0.4345 0.9665 1
O O49 1 0.3872 0.9182 0.6695 1
O O50 1 0.4098 0.2301 0.2384 1
O O51 1 0.4583 0.3948 0.3448 1
O O52 1 0.4650 0.8594 0.9916 1
O O53 1 0.4652 0.6849 0.3579 1
O O54 1 0.4787 0.2461 0.5090 1
O O55 1 0.4927 0.1850 0.8583 1
O O56 1 0.5068 0.8148 0.1421 1
O O57 1 0.5195 0.7539 0.4925 1
O O58 1 0.5362 0.1401 0.0087 1
O O59 1 0.5376 0.3140 0.6427 1
O O60 1 0.5398 0.6050 0.6555 1
O O61 1 0.5890 0.7683 0.7621 1
O O62 1 0.6130 0.0817 0.3305 1
O O63 1 0.6340 0.5646 0.0338 1
O O64 1 0.6845 0.3582 0.4917 1
O O65 1 0.7177 0.7375 0.5973 1
O O66 1 0.7661 0.7478 0.0081 1
O O67 1 0.7688 0.0636 0.5348 1
O O68 1 0.7965 0.9764 0.0961 1
O O69 1 0.8024 0.8944 0.8445 1
O O70 1 0.8040 0.8196 0.3978 1
O O71 1 0.8669 0.5236 0.4039 1
O O72 1 0.8696 0.1301 0.9511 1
O O73 1 0.8790 0.2694 0.2626 1
O O74 1 0.9165 0.4100 0.7071 1
O O75 1 0.9469 0.2382 0.0978 1
O O76 1 0.9486 0.3708 0.5495 1
O O77 1 0.9669 0.9100 0.2068 1
O O78 1 0.9757 0.5812 0.8323 1
O O79 1 0.9783 0.3199 0.8969 1
] | 2.947 | 0.084 | 0.544 | 0.0813 |
MP | LiV2(PO4)3 | data_[Li6V12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.5892]
_cell_length_b [8.5892]
_cell_length_c [20.8057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiV2(PO4)3]
_chemical_formula_sum '[Li6 V12 P18 O72]'
_cell_volume [1329.2989]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.0000 1
V V1 12 0.0000 0.0000 0.1408 1
P P2 18 0.0000 0.2899 0.2500 1
O O3 36 0.0018 0.1880 0.1898 1
O O4 36 0.0236 0.1882 0.9203 1
] | 1.31 | 0.002 | 0.3662 | 0.0042 |
MP | Mg(InN)2 | data_[Mg3In6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3403]
_cell_length_b [3.3403]
_cell_length_c [23.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg(InN)2]
_chemical_formula_sum '[Mg3 In6 N6]'
_cell_volume [225.3108]
_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
[
Mg Mg0 3 0.0000 0.0000 0.0000 1
In In1 6 0.0000 0.0000 0.4390 1
N N2 6 0.0000 0.0000 0.2773 1
] | 0.921 | 0.042 | 0.3001 | 0.0474 |
MP | TaVO5 | data_[Ta8V8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
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 [13.9242]
_cell_length_b [5.5838]
_cell_length_c [14.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TaVO5]
_chemical_formula_sum '[Ta8 V8 O40]'
_cell_volume [945.4650]
_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
[
Ta Ta0 4 0.0572 0.2442 0.3567 1
Ta Ta1 4 0.4398 0.7457 0.2974 1
V V2 4 0.1532 0.7372 0.5595 1
V V3 4 0.3462 0.2378 0.4086 1
O O4 4 0.0047 0.5250 0.2648 1
O O5 4 0.0756 0.7243 0.1250 1
O O6 4 0.1196 0.5377 0.9645 1
O O7 4 0.1228 0.0359 0.9943 1
O O8 4 0.2042 0.2433 0.8679 1
O O9 4 0.2952 0.7450 0.1593 1
O O10 4 0.3701 0.5301 0.8638 1
O O11 4 0.3818 0.0289 0.8518 1
O O12 4 0.4257 0.2484 0.0516 1
O O13 4 0.4920 0.0214 0.2540 1
] | 2.231 | 0.002 | 0.4796 | 0.0042 |
MP | Y2CdPd | data_[Y4Cd2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.6080]
_cell_length_b [12.6002]
_cell_length_c [17.8482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2CdPd]
_chemical_formula_sum '[Y4 Cd2 Pd2]'
_cell_volume [2610.5214]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2179 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
] | 0.047 | 2.438 | 0.0359 | 0.7209 |
MP | Ho3Se4O12F | data_[Ho6Se8O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.4350]
_cell_length_b [10.4350]
_cell_length_c [6.8449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ho3Se4O12F]
_chemical_formula_sum '[Ho6 Se8 O24 F2]'
_cell_volume [645.4813]
_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 6 0.0757 0.5379 0.2027 1
Se Se1 6 0.1548 0.8452 0.4356 1
Se Se2 2 0.3333 0.6667 0.7683 1
O O3 12 0.0803 0.4170 0.5056 1
O O4 6 0.1612 0.5806 0.8819 1
O O5 6 0.1821 0.8179 0.1947 1
F F6 2 0.3333 0.6667 0.2488 1
] | 3.712 | 0.007 | 0.5995 | 0.0115 |
MP | Ba7ZrN6 | data_[Ba28Zr4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.4934]
_cell_length_b [7.3267]
_cell_length_c [15.0347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ba7ZrN6]
_chemical_formula_sum '[Ba28 Zr4 N24]'
_cell_volume [1376.2126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0056 0.2588 0.4734 1
Ba Ba1 8 0.2201 0.0721 0.8775 1
Ba Ba2 8 0.2305 0.2289 0.6271 1
Ba Ba3 4 0.0000 0.4420 0.7500 1
Zr Zr4 4 0.0000 0.0660 0.2500 1
N N5 8 0.0183 0.1082 0.6396 1
N N6 8 0.1323 0.2418 0.2804 1
N N7 8 0.1644 0.4833 0.0174 1
] | 1.002 | 0.053 | 0.3152 | 0.0569 |
MP | Bi2N2O9 | data_[Bi24N24O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
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 [9.4503]
_cell_length_b [13.7847]
_cell_length_c [20.0320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi2N2O9]
_chemical_formula_sum '[Bi24 N24 O108]'
_cell_volume [2345.5255]
_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
[
Bi Bi0 4 0.1115 0.6133 0.6358 1
Bi Bi1 4 0.1277 0.5979 0.1468 1
Bi Bi2 4 0.1525 0.7303 0.9924 1
Bi Bi3 4 0.4522 0.7409 0.7768 1
Bi Bi4 4 0.4943 0.1160 0.3653 1
Bi Bi5 4 0.4955 0.1207 0.8749 1
N N6 4 0.1144 0.1228 0.1807 1
N N7 4 0.1328 0.0586 0.7875 1
N N8 4 0.2023 0.1431 0.6179 1
N N9 4 0.2575 0.1040 0.4485 1
N N10 4 0.2983 0.6491 0.8788 1
N N11 4 0.4833 0.1077 0.0456 1
O O12 4 0.0022 0.6040 0.3803 1
O O13 4 0.0056 0.5291 0.7476 1
O O14 4 0.0557 0.0526 0.9879 1
O O15 4 0.0686 0.7407 0.0834 1
O O16 4 0.0755 0.0943 0.5970 1
O O17 4 0.1120 0.1980 0.2154 1
O O18 4 0.1598 0.0773 0.4727 1
O O19 4 0.1702 0.1187 0.8408 1
O O20 4 0.1791 0.7485 0.2145 1
O O21 4 0.1982 0.2295 0.5967 1
O O22 4 0.2053 0.1388 0.3832 1
O O23 4 0.2079 0.6104 0.5496 1
O O24 4 0.2318 0.0659 0.2062 1
O O25 4 0.2328 0.5961 0.0655 1
O O26 4 0.2413 0.0284 0.7705 1
O O27 4 0.2481 0.6023 0.9183 1
O O28 4 0.2913 0.7406 0.8764 1
O O29 4 0.3319 0.1034 0.6605 1
O O30 4 0.3567 0.6036 0.8413 1
O O31 4 0.3745 0.6218 0.6944 1
O O32 4 0.3783 0.1534 0.9933 1
O O33 4 0.3876 0.6215 0.2078 1
O O34 4 0.3973 0.5760 0.4595 1
O O35 4 0.4023 0.0953 0.4881 1
O O36 4 0.4059 0.2464 0.7956 1
O O37 4 0.4074 0.7439 0.0613 1
O O38 4 0.4670 0.0918 0.1045 1
] | 0.011 | 0.026 | 0.0114 | 0.0325 |
MP | KPrTe2 | data_[K3Pr3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6550]
_cell_length_b [4.6550]
_cell_length_c [24.7969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KPrTe2]
_chemical_formula_sum '[K3 Pr3 Te6]'
_cell_volume [465.3384]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1
Pr Pr1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.2614 1
] | 1.28 | 0.0 | 0.3617 | 0.0 |
MP | Ba3Y2Cl12 | data_[Ba12Y8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4337]
_cell_length_b [15.0266]
_cell_length_c [15.0451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3Y2Cl12]
_chemical_formula_sum '[Ba12 Y8 Cl48]'
_cell_volume [2233.1201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1687 0.3829 0.0724 1
Ba Ba1 4 0.0000 0.1304 0.2500 1
Y Y2 8 0.1984 0.1361 0.5934 1
Cl Cl3 8 0.0586 0.2011 0.9325 1
Cl Cl4 8 0.0816 0.4809 0.4014 1
Cl Cl5 8 0.1003 0.2622 0.4275 1
Cl Cl6 8 0.1131 0.0346 0.4415 1
Cl Cl7 8 0.1991 0.0219 0.7279 1
Cl Cl8 8 0.2426 0.2549 0.2540 1
] | 4.585 | 0.06 | 0.6515 | 0.0626 |
MP | K2PdO2 | data_[K4Pd2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.1857]
_cell_length_b [6.1437]
_cell_length_c [8.6968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2PdO2]
_chemical_formula_sum '[K4 Pd2 O4]'
_cell_volume [170.2161]
_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 0.0000 0.5000 0.1754 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.2804 0.5000 1
] | 1.37 | 0.0 | 0.3752 | 0.0 |
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 | 0.0 | 0.2826 | 0.0 |
MP | Li2MnCO5 | data_[Li8Mn4C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.4382]
_cell_length_b [11.8298]
_cell_length_c [2.9090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li2MnCO5]
_chemical_formula_sum '[Li8 Mn4 C4 O20]'
_cell_volume [324.7977]
_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 0.0059 0.2838 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Mn Mn3 4 0.2432 0.1134 0.0000 1
C C4 4 0.2387 0.8621 0.0000 1
O O5 4 0.1172 0.1436 0.5000 1
O O6 4 0.1280 0.3634 0.0000 1
O O7 4 0.1296 0.5802 0.5000 1
O O8 4 0.1608 0.9546 0.0000 1
O O9 4 0.1655 0.7677 0.0000 1
] | 1.154 | 0.047 | 0.3416 | 0.0518 |
MP | K2(ReS2)3 | data_[K16Re24S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7296]
_cell_length_b [9.8721]
_cell_length_c [12.0346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2(ReS2)3]
_chemical_formula_sum '[K16 Re24 S48]'
_cell_volume [1987.0123]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1175 0.2388 0.0200 1
K K1 4 0.0000 0.2097 0.7500 1
K K2 4 0.0000 0.3991 0.2500 1
Re Re3 8 0.1562 0.1528 0.4745 1
Re Re4 8 0.2075 0.3231 0.6302 1
Re Re5 8 0.2076 0.3955 0.4167 1
S S6 8 0.0299 0.0307 0.4266 1
S S7 8 0.0847 0.3611 0.5200 1
S S8 8 0.1485 0.4137 0.8043 1
S S9 8 0.1641 0.2250 0.2829 1
S S10 8 0.1643 0.0929 0.6685 1
S S11 8 0.2426 0.0380 0.9317 1
] | 1.47 | 0.0 | 0.3895 | 0.0 |
MP | Cr2(WO4)3 | data_[Cr12W18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.1404]
_cell_length_b [9.1404]
_cell_length_c [24.3704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cr2(WO4)3]
_chemical_formula_sum '[Cr12 W18 O72]'
_cell_volume [1763.2962]
_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
[
Cr Cr0 6 0.0000 0.0000 0.1405 1
Cr Cr1 6 0.0000 0.0000 0.3532 1
W W2 18 0.0009 0.7175 0.7488 1
O O3 18 0.0084 0.1822 0.1885 1
O O4 18 0.0238 0.8386 0.0918 1
O O5 18 0.0820 0.8765 0.6949 1
O O6 18 0.0823 0.8734 0.3990 1
] | 3.014 | 0.081 | 0.5493 | 0.079 |
MP | LiMnPO4 | data_[Li6Mn6P6O24]
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 [P6_3]
_cell_length_a [8.8349]
_cell_length_b [8.8349]
_cell_length_c [8.1965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li6 Mn6 P6 O24]'
_cell_volume [554.0605]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.1070 1
Li Li1 2 0.3333 0.6667 0.1732 1
Li Li2 2 0.3333 0.6667 0.6888 1
Mn Mn3 6 0.0275 0.6863 0.4029 1
P P4 6 0.0402 0.6850 0.0148 1
O O5 6 0.0694 0.2205 0.5160 1
O O6 6 0.0914 0.5138 0.5053 1
O O7 6 0.1479 0.7295 0.1764 1
O O8 6 0.1746 0.7545 0.8728 1
] | 3.41 | 0.069 | 0.5789 | 0.0698 |
MP | K2MgO2 | data_[K8Mg4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.4510]
_cell_length_b [6.1136]
_cell_length_c [5.5705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K2MgO2]
_chemical_formula_sum '[K8 Mg4 O8]'
_cell_volume [355.9131]
_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 0.1558 0.3770 0.5570 1
Mg Mg1 4 0.0000 0.0121 0.2500 1
O O2 8 0.0936 0.1794 0.9933 1
] | 2.761 | 0.0 | 0.5286 | 0.0 |
MP | Cs2Np2PO4F7 | data_[Cs8Np8P4O16F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Np 1.3600 1.7500 1.0000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9986]
_cell_length_b [16.5087]
_cell_length_c [7.9004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Np2PO4F7]
_chemical_formula_sum '[Cs8 Np8 P4 O16 F28]'
_cell_volume [1084.2759]
_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 0.0279 0.6702 0.4131 1
Cs Cs1 4 0.3531 0.5068 0.7355 1
Np Np2 4 0.1486 0.0797 0.6699 1
Np Np3 4 0.4576 0.2395 0.9946 1
P P4 4 0.2717 0.6269 0.1174 1
O O5 4 0.0929 0.6456 0.9968 1
O O6 4 0.2933 0.5348 0.1612 1
O O7 4 0.3242 0.6729 0.3037 1
O O8 4 0.3777 0.6529 0.0113 1
F F9 4 0.0465 0.0275 0.3748 1
F F10 4 0.0989 0.0512 0.9110 1
F F11 4 0.1758 0.2044 0.8136 1
F F12 4 0.2826 0.1481 0.5215 1
F F13 4 0.3488 0.1935 0.1992 1
F F14 4 0.3948 0.0987 0.9112 1
F F15 4 0.4330 0.6952 0.7010 1
] | 0.078 | 0.0 | 0.0532 | 0.0 |
MP | ScWN3 | data_[Sc4W4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7071]
_cell_length_b [6.7506]
_cell_length_c [8.7116]
_cell_angle_alpha [89.9358]
_cell_angle_beta [74.2781]
_cell_angle_gamma [83.8899]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScWN3]
_chemical_formula_sum '[Sc4 W4 N12]'
_cell_volume [321.0965]
_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
[
Sc Sc0 2 0.1809 0.7161 0.2533 1
Sc Sc1 2 0.2408 0.5556 0.6027 1
W W2 2 0.0080 0.8720 0.8625 1
W W3 2 0.3109 0.2644 0.3256 1
N N4 2 0.0001 0.1714 0.9238 1
N N5 2 0.0996 0.3924 0.2035 1
N N6 2 0.1053 0.2799 0.5305 1
N N7 2 0.2595 0.0132 0.2349 1
N N8 2 0.3179 0.8228 0.7227 1
N N9 2 0.4224 0.5380 0.3546 1
] | 1.226 | 0.136 | 0.3532 | 0.1172 |
MP | H4NF | data_[H96N24F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.5585]
_cell_length_b [8.5585]
_cell_length_c [16.4594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [H4NF]
_chemical_formula_sum '[H96 N24 F24]'
_cell_volume [1044.0963]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0100 0.2869 0.3302 1
H H1 18 0.0292 0.7764 0.5725 1
H H2 18 0.0376 0.8518 0.4739 1
H H3 18 0.1274 0.0350 0.2173 1
H H4 18 0.1323 0.7745 0.0143 1
H H5 6 0.0000 0.0000 0.3043 1
N N6 18 0.0375 0.4553 0.6809 1
N N7 6 0.0000 0.0000 0.2412 1
F F8 18 0.1187 0.3607 0.8263 1
F F9 6 0.0000 0.0000 0.4196 1
] | 6.315 | 0.032 | 0.7321 | 0.0383 |
MP | Rb2Sb4S7 | data_[Rb4Sb8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2853]
_cell_length_b [12.5557]
_cell_length_c [11.1099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Sb4S7]
_chemical_formula_sum '[Rb4 Sb8 S14]'
_cell_volume [796.9232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1414 0.5604 0.8484 1
Sb Sb1 4 0.3327 0.6544 0.5613 1
Sb Sb2 4 0.4015 0.1372 0.1497 1
S S3 4 0.1882 0.7326 0.1652 1
S S4 4 0.3228 0.2026 0.3214 1
S S5 4 0.3843 0.0326 0.7202 1
S S6 2 0.0000 0.0000 0.0000 1
] | 1.222 | 0.01 | 0.3526 | 0.0152 |
MP | NaV13O18 | data_[Na1V13O18]
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 [P1]
_cell_length_a [7.3180]
_cell_length_b [7.9416]
_cell_length_c [7.9519]
_cell_angle_alpha [110.9657]
_cell_angle_beta [107.1835]
_cell_angle_gamma [108.0953]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaV13O18]
_chemical_formula_sum '[Na1 V13 O18]'
_cell_volume [364.6357]
_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 0.0001 0.0005 0.0007 1
V V1 1 0.0815 0.2031 0.5010 1
V V2 1 0.1207 0.6960 0.1976 1
V V3 1 0.2262 0.6284 0.5803 1
V V4 1 0.3455 0.5758 0.9445 1
V V5 1 0.4024 0.0537 0.6324 1
V V6 1 0.4270 0.4967 0.2980 1
V V7 1 0.4929 0.9893 0.9930 1
V V8 1 0.5835 0.5032 0.7044 1
V V9 1 0.6056 0.9548 0.3741 1
V V10 1 0.6409 0.4223 0.0531 1
V V11 1 0.7633 0.3607 0.4168 1
V V12 1 0.8827 0.3048 0.8043 1
V V13 1 0.9246 0.8038 0.5006 1
O O14 1 0.0472 0.4410 0.6727 1
O O15 1 0.1142 0.9484 0.3857 1
O O16 1 0.1505 0.4365 0.0584 1
O O17 1 0.2137 0.8977 0.7281 1
O O18 1 0.2898 0.3859 0.4469 1
O O19 1 0.3267 0.8424 0.1049 1
O O20 1 0.3808 0.3156 0.7640 1
O O21 1 0.3859 0.7768 0.4484 1
O O22 1 0.4797 0.2560 0.1608 1
O O23 1 0.5202 0.7403 0.8381 1
O O24 1 0.6152 0.2336 0.5568 1
O O25 1 0.6255 0.6817 0.2340 1
O O26 1 0.6678 0.1589 0.8856 1
O O27 1 0.7218 0.6095 0.5598 1
O O28 1 0.7829 0.1115 0.2612 1
O O29 1 0.8408 0.5639 0.9488 1
O O30 1 0.9068 0.0594 0.6196 1
O O31 1 0.9338 0.5477 0.3253 1
] | 0.542 | 0.082 | 0.2161 | 0.0798 |
MP | LiVSiO4 | data_[Li4V4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [5.7956]
_cell_length_b [5.7956]
_cell_length_c [8.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiVSiO4]
_chemical_formula_sum '[Li4 V4 Si4 O16]'
_cell_volume [269.3155]
_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 0.2135 0.5000 1
V V1 4 0.2263 0.5000 0.7500 1
Si Si2 4 0.2571 0.2571 0.1250 1
O O3 8 0.0228 0.2604 0.2399 1
O O4 8 0.2624 0.4943 0.9999 1
] | 1.501 | 0.049 | 0.3938 | 0.0535 |
MP | La(IO3)3 | data_[La12I36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.6821]
_cell_length_b [7.1998]
_cell_length_c [28.1975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [La(IO3)3]
_chemical_formula_sum '[La12 I36 O108]'
_cell_volume [2524.5794]
_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
[
La La0 4 0.0732 0.1339 0.8732 1
La La1 4 0.2651 0.1089 0.5934 1
La La2 4 0.3263 0.4638 0.7352 1
I I3 4 0.1399 0.4124 0.1226 1
I I4 4 0.1475 0.9852 0.2588 1
I I5 4 0.1501 0.3835 0.4720 1
I I6 4 0.2473 0.3894 0.3493 1
I I7 4 0.3179 0.1490 0.9774 1
I I8 4 0.4250 0.1485 0.8496 1
I I9 4 0.4435 0.0305 0.2092 1
I I10 4 0.4590 0.4487 0.1206 1
I I11 4 0.4976 0.3958 0.5002 1
O O12 4 0.0217 0.0516 0.7812 1
O O13 4 0.0624 0.2510 0.3691 1
O O14 4 0.0965 0.1271 0.6210 1
O O15 4 0.1145 0.3700 0.9615 1
O O16 4 0.1344 0.3763 0.1863 1
O O17 4 0.1379 0.0341 0.0220 1
O O18 4 0.1702 0.7461 0.2416 1
O O19 4 0.1868 0.3677 0.2849 1
O O20 4 0.1929 0.3833 0.5389 1
O O21 4 0.1964 0.6160 0.3626 1
O O22 4 0.2200 0.2148 0.1110 1
O O23 4 0.2233 0.0173 0.9314 1
O O24 4 0.2255 0.9851 0.3217 1
O O25 4 0.2575 0.5726 0.1382 1
O O26 4 0.2805 0.3906 0.4538 1
O O27 4 0.3464 0.1922 0.2267 1
O O28 4 0.3500 0.1608 0.6883 1
O O29 4 0.3582 0.0165 0.5280 1
O O30 4 0.3761 0.4816 0.3356 1
O O31 4 0.4128 0.1811 0.7837 1
O O32 4 0.4325 0.1181 0.9482 1
O O33 4 0.4390 0.4044 0.0269 1
O O34 4 0.4404 0.1024 0.1459 1
O O35 4 0.4570 0.0987 0.3527 1
O O36 4 0.4640 0.3030 0.6014 1
O O37 4 0.4772 0.4891 0.1868 1
O O38 4 0.4841 0.4674 0.4372 1
] | 3.138 | 0.0 | 0.5589 | 0.0 |
MP | Tl6SBr4 | data_[Tl12S2Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [9.0088]
_cell_length_b [9.0088]
_cell_length_c [9.5673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Tl6SBr4]
_chemical_formula_sum '[Tl12 S2 Br8]'
_cell_volume [776.4705]
_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 8 0.1058 0.6868 0.5000 1
Tl Tl1 4 0.0000 0.0000 0.1996 1
S S2 2 0.0000 0.0000 0.5000 1
Br Br3 8 0.1699 0.3301 0.2500 1
] | 1.812 | 0.004 | 0.4336 | 0.0073 |
MP | Ce4Al2O9 | data_[Ce16Al8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8237]
_cell_length_b [10.9799]
_cell_length_c [11.4715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce4Al2O9]
_chemical_formula_sum '[Ce16 Al8 O36]'
_cell_volume [929.1943]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0261 0.0864 0.8083 1
Ce Ce1 4 0.1631 0.6246 0.0836 1
Ce Ce2 4 0.3340 0.1260 0.4286 1
Ce Ce3 4 0.4749 0.5983 0.7099 1
Al Al4 4 0.2236 0.1912 0.1288 1
Al Al5 4 0.3486 0.6886 0.3805 1
O O6 4 0.0755 0.5034 0.8941 1
O O7 4 0.0799 0.2353 0.9809 1
O O8 4 0.2156 0.0362 0.1670 1
O O9 4 0.2171 0.7213 0.7530 1
O O10 4 0.2307 0.2233 0.7624 1
O O11 4 0.2975 0.5366 0.3285 1
O O12 4 0.3596 0.7288 0.5319 1
O O13 4 0.4323 0.5057 0.1035 1
O O14 4 0.4341 0.2383 0.1169 1
] | 0.014 | 0.01 | 0.0138 | 0.0152 |
MP | GaAgO2 | data_[Ga3Ag3O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0370]
_cell_length_b [3.0370]
_cell_length_c [18.8316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GaAgO2]
_chemical_formula_sum '[Ga3 Ag3 O6]'
_cell_volume [150.4259]
_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
[
Ga Ga0 3 -0.0000 -0.0000 0.5000 1
Ag Ag1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1130 1
] | 0.561 | 0.0 | 0.221 | 0.0 |
MP | Dy2Au5F21 | data_[Dy4Au10F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1078]
_cell_length_b [9.1920]
_cell_length_c [12.1597]
_cell_angle_alpha [89.1409]
_cell_angle_beta [88.9204]
_cell_angle_gamma [88.9069]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Dy2Au5F21]
_chemical_formula_sum '[Dy4 Au10 F42]'
_cell_volume [905.8073]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.1656 0.1815 0.0007 1
Dy Dy1 2 0.1719 0.3173 0.4959 1
Au Au2 2 0.0583 0.5082 0.7907 1
Au Au3 2 0.0588 0.9855 0.7044 1
Au Au4 2 0.3261 0.7224 0.4046 1
Au Au5 2 0.3366 0.7766 0.0934 1
Au Au6 2 0.4816 0.7504 0.7550 1
F F7 2 0.0244 0.1318 0.4165 1
F F8 2 0.0558 0.3875 0.0891 1
F F9 2 0.0814 0.1188 0.1879 1
F F10 2 0.0849 0.7359 0.3856 1
F F11 2 0.0855 0.3865 0.3124 1
F F12 2 0.0965 0.7434 0.0891 1
F F13 2 0.1576 0.1033 0.8186 1
F F14 2 0.1853 0.4074 0.6737 1
F F15 2 0.1969 0.3997 0.8966 1
F F16 2 0.1977 0.0926 0.5971 1
F F17 2 0.3023 0.7295 0.8620 1
F F18 2 0.3152 0.7565 0.6421 1
F F19 2 0.3225 0.9758 0.0267 1
F F20 2 0.3267 0.5145 0.4544 1
F F21 2 0.3314 0.9193 0.3459 1
F F22 2 0.3429 0.2285 0.3600 1
F F23 2 0.3573 0.5878 0.1657 1
F F24 2 0.3591 0.2534 0.1225 1
F F25 2 0.4231 0.1976 0.8993 1
F F26 2 0.4329 0.2795 0.5756 1
F F27 1 0.0000 0.0000 0.0000 1
F F28 1 0.0000 0.5000 0.5000 1
] | 1.553 | 0.0 | 0.4008 | 0.0 |
MP | LiMn3P2(HO3)4 | data_[Li4Mn12P8H16O48]
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
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 [7.4652]
_cell_length_b [10.3608]
_cell_length_c [13.0415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMn3P2(HO3)4]
_chemical_formula_sum '[Li4 Mn12 P8 H16 O48]'
_cell_volume [903.3980]
_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 0.2330 0.1069 0.3267 1
Mn Mn1 4 0.0269 0.2389 0.9625 1
Mn Mn2 4 0.2454 0.5714 0.2339 1
Mn Mn3 4 0.4895 0.2166 0.0405 1
P P4 4 0.0474 0.6821 0.8185 1
P P5 4 0.4442 0.6692 0.6950 1
H H6 4 0.2218 0.6113 0.0304 1
H H7 4 0.2285 0.0395 0.0569 1
H H8 4 0.2830 0.5068 0.4315 1
H H9 4 0.3368 0.0961 0.5693 1
O O10 4 0.0158 0.7339 0.2122 1
O O11 4 0.0235 0.0414 0.7195 1
O O12 4 0.0692 0.2466 0.1260 1
O O13 4 0.1355 0.6075 0.0702 1
O O14 4 0.2285 0.1052 0.0009 1
O O15 4 0.2311 0.6222 0.6109 1
O O16 4 0.2714 0.6640 0.9064 1
O O17 4 0.2987 0.1437 0.4964 1
O O18 4 0.3480 0.5666 0.3976 1
O O19 4 0.4369 0.7152 0.2723 1
O O20 4 0.4405 0.2206 0.8697 1
O O21 4 0.4470 0.0592 0.7202 1
] | 0.815 | 0.038 | 0.2791 | 0.0438 |
MP | TcSb(OF4)2 | data_[Tc4Sb4O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5543]
_cell_length_b [10.7321]
_cell_length_c [11.9817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TcSb(OF4)2]
_chemical_formula_sum '[Tc4 Sb4 O8 F32]'
_cell_volume [785.9627]
_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
[
Tc Tc0 4 0.4685 0.6728 0.8376 1
Sb Sb1 4 0.0957 0.5220 0.3127 1
O O2 4 0.2883 0.2452 0.5746 1
O O3 4 0.4742 0.0300 0.6902 1
F F4 4 0.0284 0.0302 0.3785 1
F F5 4 0.1062 0.1442 0.2127 1
F F6 4 0.1129 0.6123 0.7234 1
F F7 4 0.2195 0.5132 0.5034 1
F F8 4 0.2946 0.1021 0.8370 1
F F9 4 0.3095 0.6530 0.3509 1
F F10 4 0.3359 0.7443 0.6661 1
F F11 4 0.4466 0.6380 0.9803 1
] | 2.824 | 0.0 | 0.5339 | 0.0 |
MP | Ca13Y6F43 | data_[Ca39Y18F129]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [17.0869]
_cell_length_b [17.0869]
_cell_length_c [9.7722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca13Y6F43]
_chemical_formula_sum '[Ca39 Y18 F129]'
_cell_volume [2470.8643]
_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 0.0323 0.7585 0.8415 1
Ca Ca1 9 0.0684 0.5061 0.1697 1
Ca Ca2 9 0.0929 0.3927 0.8371 1
Ca Ca3 9 0.1731 0.7692 0.1685 1
Ca Ca4 3 0.0000 0.0000 0.5363 1
Y Y5 9 0.0165 0.8719 0.1812 1
Y Y6 9 0.1427 0.0161 0.8253 1
F F7 9 0.0130 0.9064 0.7268 1
F F8 9 0.0176 0.8808 0.4205 1
F F9 9 0.0296 0.7470 0.0970 1
F F10 9 0.0374 0.7564 0.5876 1
F F11 9 0.0636 0.5124 0.9235 1
F F12 9 0.0650 0.5007 0.4131 1
F F13 9 0.0850 0.3817 0.0807 1
F F14 9 0.0850 0.3871 0.5743 1
F F15 9 0.0873 0.1913 0.9907 1
F F16 9 0.1252 0.0147 0.2382 1
F F17 9 0.1511 0.0191 0.5827 1
F F18 9 0.1643 0.7675 0.9283 1
F F19 9 0.1779 0.7755 0.4184 1
F F20 9 0.1905 0.1117 0.0021 1
F F21 3 0.0000 0.0000 0.9175 1
] | 0.577 | 0.025 | 0.2251 | 0.0315 |
MP | SrTeO3 | data_[Sr48Te48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [28.5571]
_cell_length_b [5.9965]
_cell_length_c [28.9642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SrTeO3]
_chemical_formula_sum '[Sr48 Te48 O144]'
_cell_volume [4526.7090]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0593 0.2141 0.0548 1
Sr Sr1 8 0.0716 0.2641 0.1982 1
Sr Sr2 8 0.1462 0.2755 0.6381 1
Sr Sr3 8 0.1646 0.2515 0.7900 1
Sr Sr4 8 0.2026 0.2500 0.0773 1
Sr Sr5 4 0.2508 0.2518 0.5003 1
Sr Sr6 4 0.4996 0.2883 0.2499 1
Te Te7 8 0.0105 0.2658 0.6145 1
Te Te8 8 0.0838 0.2292 0.3276 1
Te Te9 8 0.1027 0.2409 0.5000 1
Te Te10 8 0.1568 0.2508 0.9265 1
Te Te11 8 0.1976 0.2304 0.2080 1
Te Te12 8 0.2237 0.2430 0.3603 1
O O13 8 0.0172 0.1439 0.3140 1
O O14 8 0.0230 0.3419 0.6811 1
O O15 8 0.0341 0.1989 0.4923 1
O O16 8 0.0545 0.0198 0.6241 1
O O17 8 0.0568 0.4820 0.6105 1
O O18 8 0.0799 0.4889 0.2888 1
O O19 8 0.0937 0.0225 0.2825 1
O O20 8 0.1166 0.5146 0.5354 1
O O21 8 0.1308 0.9527 0.0566 1
O O22 8 0.1568 0.2850 0.1380 1
O O23 8 0.1600 0.0220 0.7141 1
O O24 8 0.1608 0.4586 0.2275 1
O O25 8 0.1730 0.4508 0.4448 1
O O26 8 0.1957 0.7959 0.3883 1
O O27 8 0.1964 0.1015 0.9890 1
O O28 8 0.2277 0.6875 0.0740 1
O O29 8 0.2449 0.0247 0.3258 1
O O30 8 0.2471 0.0082 0.6568 1
] | 3.358 | 0.006 | 0.5752 | 0.0101 |
MP | Sr3LaTi2Mn2O12 | data_[Sr6La2Ti4Mn4O24]
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
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7027]
_cell_length_b [5.5022]
_cell_length_c [9.6758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3LaTi2Mn2O12]
_chemical_formula_sum '[Sr6 La2 Ti4 Mn4 O24]'
_cell_volume [482.9314]
_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 0.2497 0.0000 0.7472 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
La La2 2 0.0000 0.5000 0.5000 1
Ti Ti3 4 0.1247 0.5000 0.8742 1
Mn Mn4 4 0.1258 0.0000 0.3760 1
O O5 8 0.0046 0.2501 0.2550 1
O O6 4 0.2371 0.5000 0.7455 1
O O7 4 0.2500 0.2500 0.0000 1
O O8 4 0.2500 0.2500 0.5000 1
O O9 2 0.0000 0.0000 0.5000 1
O O10 2 0.0000 0.5000 0.0000 1
] | 0.376 | 0.064 | 0.1693 | 0.0659 |
MP | BiW2(Cl4O)2 | data_[Bi2W4Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7588]
_cell_length_b [8.7051]
_cell_length_c [10.8918]
_cell_angle_alpha [92.1984]
_cell_angle_beta [100.3972]
_cell_angle_gamma [92.0930]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiW2(Cl4O)2]
_chemical_formula_sum '[Bi2 W4 Cl16 O4]'
_cell_volume [722.3240]
_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
[
Bi Bi0 2 0.3683 0.3232 0.5729 1
W W1 2 0.2172 0.0996 0.8494 1
W W2 2 0.2820 0.8924 0.1491 1
Cl Cl3 2 0.1039 0.3488 0.4137 1
Cl Cl4 2 0.1787 0.0232 0.6340 1
Cl Cl5 2 0.2166 0.8262 0.9174 1
Cl Cl6 2 0.2243 0.3709 0.7873 1
Cl Cl7 2 0.2702 0.1716 0.0779 1
Cl Cl8 2 0.2933 0.6284 0.1961 1
Cl Cl9 2 0.3497 0.9751 0.3637 1
Cl Cl10 2 0.4153 0.6227 0.6049 1
O O11 2 0.0398 0.8960 0.1473 1
O O12 2 0.4784 0.0973 0.8623 1
] | 1.695 | 0.028 | 0.4193 | 0.0345 |
MP | MoPO5 | data_[Mo4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.5444]
_cell_length_b [7.4537]
_cell_length_c [7.4664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [MoPO5]
_chemical_formula_sum '[Mo4 P4 O20]'
_cell_volume [369.1507]
_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
[
Mo Mo0 4 0.4960 0.2632 0.9954 1
P P1 4 0.2802 0.1239 0.2786 1
O O2 4 0.1181 0.0051 0.1097 1
O O3 4 0.1807 0.2492 0.3698 1
O O4 4 0.2775 0.3240 0.7733 1
O O5 4 0.3802 0.2510 0.1901 1
O O6 4 0.4406 0.0028 0.4456 1
] | 1.23 | 0.026 | 0.3538 | 0.0325 |
MP | Lu(BO2)3 | data_[Lu16B48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.8500]
_cell_length_b [7.3794]
_cell_length_c [12.1823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Lu(BO2)3]
_chemical_formula_sum '[Lu16 B48 O96]'
_cell_volume [1424.8791]
_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
[
Lu Lu0 4 0.0487 0.2500 0.5887 1
Lu Lu1 4 0.1210 0.7500 0.0104 1
Lu Lu2 4 0.1283 0.7500 0.7367 1
Lu Lu3 4 0.1735 0.2500 0.9367 1
B B4 8 0.0332 0.0590 0.8245 1
B B5 8 0.0556 0.0734 0.3460 1
B B6 8 0.1097 0.0762 0.1422 1
B B7 8 0.1511 0.5789 0.4839 1
B B8 8 0.2180 0.0701 0.3157 1
B B9 8 0.2410 0.0685 0.6284 1
O O10 8 0.0238 0.5262 0.7109 1
O O11 8 0.0484 0.5673 0.1212 1
O O12 8 0.0675 0.5628 0.4306 1
O O13 8 0.0973 0.5452 0.8808 1
O O14 8 0.1288 0.0739 0.2654 1
O O15 8 0.1623 0.0681 0.5641 1
O O16 8 0.1861 0.0351 0.0758 1
O O17 8 0.2181 0.5687 0.3996 1
O O18 8 0.2219 0.5240 0.7304 1
O O19 4 0.0479 0.2500 0.4008 1
O O20 4 0.0682 0.2500 0.8050 1
O O21 4 0.0777 0.2500 0.1034 1
O O22 4 0.1569 0.7500 0.5448 1
O O23 4 0.2239 0.7500 0.1395 1
O O24 4 0.2456 0.2500 0.3595 1
] | 5.926 | 0.0 | 0.7159 | 0.0 |
MP | LiTiFe2O5 | data_[Li2Ti2Fe4O10]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4149]
_cell_length_b [5.4520]
_cell_length_c [7.6295]
_cell_angle_alpha [80.7015]
_cell_angle_beta [70.3450]
_cell_angle_gamma [65.3791]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTiFe2O5]
_chemical_formula_sum '[Li2 Ti2 Fe4 O10]'
_cell_volume [192.7671]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0047 0.0071 0.9930 1
Li Li1 1 0.6853 0.4948 0.6061 1
Ti Ti2 1 0.0879 0.5128 0.7867 1
Ti Ti3 1 0.7540 0.0387 0.4101 1
Fe Fe4 1 0.1971 0.9941 0.6047 1
Fe Fe5 1 0.3986 0.9725 0.1858 1
Fe Fe6 1 0.5073 0.4916 0.0023 1
Fe Fe7 1 0.9489 0.5238 0.2085 1
O O8 1 0.0085 0.2209 0.4008 1
O O9 1 0.1328 0.7670 0.2033 1
O O10 1 0.2393 0.2836 0.0045 1
O O11 1 0.3205 0.7118 0.7937 1
O O12 1 0.4319 0.2335 0.5971 1
O O13 1 0.5904 0.7754 0.4078 1
O O14 1 0.6517 0.2160 0.2001 1
O O15 1 0.7702 0.7005 0.0060 1
O O16 1 0.9044 0.2759 0.7850 1
O O17 1 0.9685 0.7753 0.6049 1
] | 1.466 | 0.08 | 0.3889 | 0.0783 |
MP | HoClO | data_[Ho2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8871]
_cell_length_b [3.8871]
_cell_length_c [6.7232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [HoClO]
_chemical_formula_sum '[Ho2 Cl2 O2]'
_cell_volume [101.5867]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.5000 0.8341 1
Cl Cl1 2 0.0000 0.5000 0.3710 1
O O2 2 0.0000 0.0000 0.0000 1
] | 5.18 | 0.0 | 0.682 | 0.0 |
MP | Ge(SF6)2 | data_[Ge2S4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.6512]
_cell_length_b [9.6665]
_cell_length_c [6.1288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ge(SF6)2]
_chemical_formula_sum '[Ge2 S4 F24]'
_cell_volume [453.2883]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 2 0.0000 0.5000 0.5000 1
S S1 4 0.0684 0.2572 0.0000 1
F F2 8 0.0275 0.1526 0.1887 1
F F3 8 0.1309 0.4136 0.2879 1
F F4 4 0.1165 0.6740 0.0000 1
F F5 4 0.1522 0.6465 0.5000 1
] | 4.97 | 0.0 | 0.6716 | 0.0 |
MP | DyOF | data_[Dy6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8214]
_cell_length_b [3.8214]
_cell_length_c [19.1133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyOF]
_chemical_formula_sum '[Dy6 O6 F6]'
_cell_volume [241.7147]
_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
[
Dy Dy0 6 0.0000 0.0000 0.2591 1
O O1 6 0.0000 0.0000 0.3781 1
F F2 6 0.0000 0.0000 0.1300 1
] | 5.02 | 0.0 | 0.6741 | 0.0 |
MP | Li5Cu(PO4)2 | data_[Li10Cu2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.3565]
_cell_length_b [6.2024]
_cell_length_c [9.9554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li5Cu(PO4)2]
_chemical_formula_sum '[Li10 Cu2 P4 O16]'
_cell_volume [330.7452]
_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 0.1551 0.4992 0.9960 1
Li Li1 2 0.3256 0.2523 0.2456 1
Li Li2 2 0.3275 0.2529 0.7447 1
Li Li3 2 0.6728 0.2482 0.4953 1
Li Li4 2 0.8449 0.0004 0.7454 1
Cu Cu5 2 0.6652 0.2419 0.9985 1
P P6 2 0.1752 0.0043 0.4991 1
P P7 2 0.8285 0.4987 0.2496 1
O O8 2 0.1027 0.4984 0.1972 1
O O9 2 0.1799 0.0000 0.6555 1
O O10 2 0.2965 0.2072 0.9431 1
O O11 2 0.3184 0.2071 0.4478 1
O O12 2 0.6864 0.2901 0.2042 1
O O13 2 0.6891 0.2970 0.6970 1
O O14 2 0.8311 0.4951 0.4061 1
O O15 2 0.9009 0.0151 0.4461 1
] | 2.181 | 0.034 | 0.4745 | 0.0402 |
MP | Li16V3Ga13O32 | data_[Li16V3Ga13O32]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5133]
_cell_length_b [6.4800]
_cell_length_c [20.3947]
_cell_angle_alpha [90.0173]
_cell_angle_beta [90.0071]
_cell_angle_gamma [89.9932]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li16V3Ga13O32]
_chemical_formula_sum '[Li16 V3 Ga13 O32]'
_cell_volume [728.6234]
_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 0.0805 0.6243 0.2509 1
Li Li1 1 0.0826 0.6246 0.7505 1
Li Li2 1 0.0833 0.6231 0.0008 1
Li Li3 1 0.0836 0.6260 0.5008 1
Li Li4 1 0.4164 0.1259 0.8757 1
Li Li5 1 0.4166 0.1233 0.6260 1
Li Li6 1 0.4171 0.1245 0.3755 1
Li Li7 1 0.4186 0.1251 0.1259 1
Li Li8 1 0.5807 0.8756 0.0007 1
Li Li9 1 0.5816 0.8749 0.5008 1
Li Li10 1 0.5825 0.8756 0.7505 1
Li Li11 1 0.5835 0.8768 0.2510 1
Li Li12 1 0.9162 0.3742 0.1259 1
Li Li13 1 0.9179 0.3756 0.3755 1
Li Li14 1 0.9185 0.3749 0.8757 1
Li Li15 1 0.9195 0.3759 0.6259 1
V V16 1 0.4165 0.6276 0.1259 1
V V17 1 0.5837 0.3722 0.5006 1
V V18 1 0.9163 0.8722 0.8756 1
Ga Ga19 1 0.0821 0.1262 0.2498 1
Ga Ga20 1 0.0822 0.1270 0.7491 1
Ga Ga21 1 0.0825 0.1230 0.5000 1
Ga Ga22 1 0.0835 0.1288 0.0000 1
Ga Ga23 1 0.4168 0.6286 0.6250 1
Ga Ga24 1 0.4176 0.6228 0.8750 1
Ga Ga25 1 0.4177 0.6271 0.3739 1
Ga Ga26 1 0.5820 0.3736 0.7495 1
Ga Ga27 1 0.5827 0.3729 0.9993 1
Ga Ga28 1 0.5832 0.3715 0.2503 1
Ga Ga29 1 0.9175 0.8769 0.1247 1
Ga Ga30 1 0.9179 0.8738 0.6250 1
Ga Ga31 1 0.9181 0.8737 0.3747 1
O O32 1 0.0682 0.1116 0.4078 1
O O33 1 0.0692 0.1126 0.6571 1
O O34 1 0.0720 0.1126 0.1575 1
O O35 1 0.0728 0.1187 0.9082 1
O O36 1 0.0810 0.6386 0.1522 1
O O37 1 0.0924 0.6388 0.6520 1
O O38 1 0.0934 0.6388 0.4016 1
O O39 1 0.0958 0.6310 0.9024 1
O O40 1 0.4041 0.1311 0.5274 1
O O41 1 0.4063 0.1378 0.2770 1
O O42 1 0.4069 0.1390 0.7766 1
O O43 1 0.4079 0.1387 0.0272 1
O O44 1 0.4273 0.6186 0.5332 1
O O45 1 0.4308 0.6124 0.2814 1
O O46 1 0.4318 0.6116 0.7826 1
O O47 1 0.4320 0.6109 0.0307 1
O O48 1 0.5681 0.3892 0.4054 1
O O49 1 0.5685 0.3886 0.6570 1
O O50 1 0.5727 0.3863 0.9071 1
O O51 1 0.5728 0.3813 0.1583 1
O O52 1 0.5812 0.8617 0.9023 1
O O53 1 0.5930 0.8614 0.4016 1
O O54 1 0.5933 0.8621 0.6520 1
O O55 1 0.5963 0.8690 0.1524 1
O O56 1 0.9065 0.3619 0.0272 1
O O57 1 0.9068 0.3616 0.7766 1
O O58 1 0.9080 0.3612 0.2769 1
O O59 1 0.9188 0.3617 0.5273 1
O O60 1 0.9279 0.8871 0.5327 1
O O61 1 0.9313 0.8883 0.2827 1
O O62 1 0.9319 0.8890 0.7805 1
O O63 1 0.9320 0.8888 0.0321 1
] | 1.748 | 0.031 | 0.4258 | 0.0374 |
MP | Li4V3Cu3(TeO8)2 | data_[Li4V3Cu3Te2O16]
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
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9216]
_cell_length_b [5.9862]
_cell_length_c [9.8947]
_cell_angle_alpha [87.5385]
_cell_angle_beta [89.9948]
_cell_angle_gamma [60.4819]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Cu3(TeO8)2]
_chemical_formula_sum '[Li4 V3 Cu3 Te2 O16]'
_cell_volume [304.8445]
_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 0.0024 0.9993 0.5224 1
Li Li1 1 0.3455 0.3068 0.5918 1
Li Li2 1 0.6643 0.6679 0.0849 1
Li Li3 1 0.9963 0.0095 0.0131 1
V V4 1 0.1691 0.1831 0.2808 1
V V5 1 0.6513 0.1815 0.2860 1
V V6 1 0.8244 0.3518 0.7767 1
Cu Cu7 1 0.1672 0.6667 0.2930 1
Cu Cu8 1 0.3413 0.8324 0.7923 1
Cu Cu9 1 0.8263 0.8324 0.7923 1
Te Te10 1 0.3265 0.3485 0.0119 1
Te Te11 1 0.6682 0.6661 0.5133 1
O O12 1 0.0020 0.0176 0.2053 1
O O13 1 0.0340 0.4694 0.1472 1
O O14 1 0.1591 0.6820 0.9174 1
O O15 1 0.1615 0.1926 0.9123 1
O O16 1 0.3273 0.3133 0.3910 1
O O17 1 0.3360 0.8396 0.4129 1
O O18 1 0.4712 0.0411 0.1554 1
O O19 1 0.4954 0.4680 0.1478 1
O O20 1 0.5312 0.9380 0.6467 1
O O21 1 0.5466 0.4765 0.6359 1
O O22 1 0.6472 0.1903 0.9134 1
O O23 1 0.6812 0.6364 0.8834 1
O O24 1 0.8255 0.8439 0.4146 1
O O25 1 0.8304 0.3487 0.3990 1
O O26 1 0.9767 0.4791 0.6373 1
O O27 1 0.9916 0.0175 0.7140 1
] | 0.023 | 0.063 | 0.0205 | 0.0651 |
MP | LiCoOF2 | data_[Li8Co8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.8910]
_cell_length_b [5.0998]
_cell_length_c [12.6163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCoOF2]
_chemical_formula_sum '[Li8 Co8 O8 F16]'
_cell_volume [427.6154]
_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 2 0.0319 0.0896 0.7024 1
Li Li1 2 0.1689 0.0697 0.5033 1
Li Li2 2 0.3644 0.4245 0.0079 1
Li Li3 2 0.8663 0.4150 0.2049 1
Co Co4 2 0.2155 0.4051 0.1994 1
Co Co5 2 0.5455 0.0224 0.9123 1
Co Co6 2 0.6691 0.0507 0.6996 1
Co Co7 2 0.7708 0.4041 0.4335 1
O O8 2 0.2981 0.1118 0.2963 1
O O9 2 0.5889 0.1848 0.0660 1
O O10 2 0.6542 0.0935 0.3284 1
O O11 2 0.7394 0.2450 0.5463 1
F F12 2 0.0727 0.2785 0.5727 1
F F13 2 0.1473 0.4192 0.8056 1
F F14 2 0.2322 0.2782 0.0624 1
F F15 2 0.4093 0.2331 0.5753 1
F F16 2 0.4810 0.3961 0.8204 1
F F17 2 0.7851 0.4116 0.8018 1
F F18 2 0.9101 0.2926 0.0675 1
F F19 2 0.9604 0.0691 0.3052 1
] | 0.293 | 0.158 | 0.1424 | 0.1311 |
MP | NaZrCuTe3 | data_[Na4Zr4Cu4Te12]
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
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.7864]
_cell_length_b [4.0875]
_cell_length_c [11.0924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaZrCuTe3]
_chemical_formula_sum '[Na4 Zr4 Cu4 Te12]'
_cell_volume [670.4189]
_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 0.2270 0.2500 0.0499 1
Zr Zr1 4 0.0101 0.2500 0.3166 1
Cu Cu2 4 0.0084 0.7500 0.0932 1
Te Te3 4 0.1022 0.2500 0.5622 1
Te Te4 4 0.1058 0.7500 0.8857 1
Te Te5 4 0.1410 0.7500 0.2514 1
] | 0.005 | 0.0 | 0.0061 | 0.0 |
MP | Li(CoO2)2 | data_[Li8Co16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1837]
_cell_length_b [8.2546]
_cell_length_c [8.2635]
_cell_angle_alpha [89.6103]
_cell_angle_beta [89.7577]
_cell_angle_gamma [89.5991]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li(CoO2)2]
_chemical_formula_sum '[Li8 Co16 O32]'
_cell_volume [558.1928]
_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 1 0.2489 0.2508 0.7542 1
Li Li1 1 0.2525 0.7491 0.2518 1
Li Li2 1 0.4960 0.5014 0.0009 1
Li Li3 1 0.5006 0.9964 0.4971 1
Li Li4 1 0.7499 0.7533 0.7524 1
Li Li5 1 0.7518 0.2520 0.2531 1
Li Li6 1 0.9975 0.4975 0.4960 1
Li Li7 1 0.9989 0.9997 0.9949 1
Co Co8 1 0.1222 0.8702 0.6266 1
Co Co9 1 0.1261 0.6229 0.8729 1
Co Co10 1 0.1273 0.1233 0.3746 1
Co Co11 1 0.1321 0.3762 0.1189 1
Co Co12 1 0.3721 0.6259 0.6237 1
Co Co13 1 0.3737 0.3771 0.3736 1
Co Co14 1 0.3749 0.1238 0.1244 1
Co Co15 1 0.3788 0.8746 0.8767 1
Co Co16 1 0.6191 0.6296 0.3748 1
Co Co17 1 0.6196 0.8752 0.1308 1
Co Co18 1 0.6259 0.3764 0.6257 1
Co Co19 1 0.6266 0.1313 0.8774 1
Co Co20 1 0.8745 0.6263 0.1230 1
Co Co21 1 0.8768 0.3745 0.8738 1
Co Co22 1 0.8773 0.8737 0.3743 1
Co Co23 1 0.8781 0.1207 0.6276 1
O O24 1 0.1096 0.1031 0.6212 1
O O25 1 0.1185 0.8792 0.3999 1
O O26 1 0.1219 0.6091 0.1057 1
O O27 1 0.1266 0.3967 0.8921 1
O O28 1 0.1318 0.8519 0.8562 1
O O29 1 0.1369 0.3709 0.3480 1
O O30 1 0.1370 0.6370 0.6390 1
O O31 1 0.1447 0.1426 0.1284 1
O O32 1 0.3537 0.8545 0.6303 1
O O33 1 0.3558 0.6302 0.8520 1
O O34 1 0.3597 0.3556 0.1286 1
O O35 1 0.3653 0.1332 0.3546 1
O O36 1 0.3797 0.1125 0.8974 1
O O37 1 0.3827 0.3984 0.6175 1
O O38 1 0.3903 0.8915 0.1202 1
O O39 1 0.3907 0.6261 0.3965 1
O O40 1 0.6035 0.1074 0.1247 1
O O41 1 0.6066 0.6202 0.6074 1
O O42 1 0.6113 0.4023 0.3792 1
O O43 1 0.6143 0.8852 0.8998 1
O O44 1 0.6267 0.8572 0.3568 1
O O45 1 0.6272 0.6447 0.1423 1
O O46 1 0.6357 0.3637 0.8702 1
O O47 1 0.6478 0.1324 0.6312 1
O O48 1 0.8497 0.8705 0.1332 1
O O49 1 0.8498 0.6350 0.3643 1
O O50 1 0.8683 0.3533 0.6361 1
O O51 1 0.8708 0.1330 0.8519 1
O O52 1 0.8866 0.1116 0.3964 1
O O53 1 0.8951 0.8889 0.6218 1
O O54 1 0.8980 0.6194 0.8855 1
O O55 1 0.9025 0.3806 0.1125 1
] | 0.092 | 0.047 | 0.0604 | 0.0518 |
MP | Nd3Y3(Fe5O12)2 | data_[Nd12Y12Fe40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [12.6716]
_cell_length_b [12.6716]
_cell_length_c [12.6716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Nd3Y3(Fe5O12)2]
_chemical_formula_sum '[Nd12 Y12 Fe40 O96]'
_cell_volume [2034.6940]
_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 12 0.0000 0.2500 0.6250 1
Y Y1 12 0.0000 0.2500 0.1250 1
Fe Fe2 24 0.0000 0.2500 0.3728 1
Fe Fe3 16 0.0015 0.0015 0.0015 1
O O4 48 0.0252 0.4430 0.1518 1
O O5 48 0.0300 0.0535 0.6489 1
] | 1.989 | 0.02 | 0.4539 | 0.0264 |
MP | TlInCl3 | data_[Tl2In2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6898]
_cell_length_b [7.7537]
_cell_length_c [8.0296]
_cell_angle_alpha [62.5650]
_cell_angle_beta [62.1423]
_cell_angle_gamma [60.8276]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlInCl3]
_chemical_formula_sum '[Tl2 In2 Cl6]'
_cell_volume [352.3510]
_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 1 0.0379 0.0523 0.8804 1
Tl Tl1 1 0.5403 0.5568 0.3713 1
In In2 1 0.2432 0.2459 0.2564 1
In In3 1 0.7357 0.7351 0.7758 1
Cl Cl4 1 0.4866 0.9538 0.5705 1
Cl Cl5 1 0.5000 0.9573 0.0171 1
Cl Cl6 1 0.5058 0.5029 0.0186 1
Cl Cl7 1 0.9573 0.5019 0.0171 1
Cl Cl8 1 0.9576 0.4882 0.5666 1
Cl Cl9 1 0.9656 0.9559 0.5762 1
] | 1.56 | 0.007 | 0.4018 | 0.0115 |
MP | ThGeO4 | data_[Th4Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.1911]
_cell_length_b [5.1911]
_cell_length_c [11.6127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [ThGeO4]
_chemical_formula_sum '[Th4 Ge4 O16]'
_cell_volume [312.9365]
_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 4 0.0000 0.0000 0.5000 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1505 0.2559 0.9213 1
] | 3.966 | 0.029 | 0.6157 | 0.0354 |
MP | ZnS | data_[Zn12S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8485]
_cell_length_b [3.8485]
_cell_length_c [37.7584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn12 S12]'
_cell_volume [484.3213]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
Zn Zn1 3 0.0000 0.0000 0.4167 1
Zn Zn2 3 0.0000 0.0000 0.5834 1
Zn Zn3 3 0.0000 0.0000 0.8333 1
S S4 3 0.0000 0.0000 0.0625 1
S S5 3 0.0000 0.0000 0.4791 1
S S6 3 0.0000 0.0000 0.6459 1
S S7 3 0.0000 0.0000 0.8958 1
] | 2.064 | 0.001 | 0.4621 | 0.0024 |
MP | Cs2RbInI6 | data_[Cs8Rb4In4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.8829]
_cell_length_b [12.8829]
_cell_length_c [12.8829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbInI6]
_chemical_formula_sum '[Cs8 Rb4 In4 I24]'
_cell_volume [2138.1734]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2287 1
] | 1.397 | 0.065 | 0.3791 | 0.0667 |
MP | Ca3(GaP2)2 | data_[Ca12Ga8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6606]
_cell_length_b [9.9081]
_cell_length_c [6.4815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(GaP2)2]
_chemical_formula_sum '[Ca12 Ga8 P16]'
_cell_volume [812.9127]
_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 0.1215 0.1268 0.4730 1
Ca Ca1 4 0.0000 0.3997 0.7500 1
Ga Ga2 8 0.2026 0.3780 0.0903 1
P P3 8 0.1124 0.1714 0.9783 1
P P4 8 0.1540 0.4112 0.4389 1
] | 0.943 | 0.0 | 0.3043 | 0.0 |
MP | Dy2Si2O7 | data_[Dy12Si12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6454]
_cell_length_b [6.6897]
_cell_length_c [18.2032]
_cell_angle_alpha [83.7993]
_cell_angle_beta [88.4196]
_cell_angle_gamma [88.2298]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy2Si2O7]
_chemical_formula_sum '[Dy12 Si12 O42]'
_cell_volume [803.8855]
_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
[
Dy Dy0 1 0.1211 0.6531 0.0898 1
Dy Dy1 1 0.1460 0.1234 0.4018 1
Dy Dy2 1 0.1843 0.4706 0.7379 1
Dy Dy3 1 0.3846 0.6527 0.9032 1
Dy Dy4 1 0.4086 0.6103 0.4144 1
Dy Dy5 1 0.4480 0.9644 0.7384 1
Dy Dy6 1 0.5459 0.0305 0.2589 1
Dy Dy7 1 0.5544 0.3761 0.5879 1
Dy Dy8 1 0.6166 0.3475 0.0968 1
Dy Dy9 1 0.8141 0.5319 0.2645 1
Dy Dy10 1 0.8781 0.3475 0.9103 1
Dy Dy11 1 0.8830 0.9004 0.6076 1
Si Si12 1 0.0060 0.0441 0.2145 1
Si Si13 1 0.0421 0.3933 0.5528 1
Si Si14 1 0.1239 0.1840 0.0627 1
Si Si15 1 0.3390 0.5110 0.2571 1
Si Si16 1 0.3483 0.8634 0.5793 1
Si Si17 1 0.3647 0.1759 0.9192 1
Si Si18 1 0.6354 0.8234 0.0809 1
Si Si19 1 0.6522 0.1299 0.4186 1
Si Si20 1 0.6623 0.4900 0.7402 1
Si Si21 1 0.8762 0.8157 0.9377 1
Si Si22 1 0.9014 0.7289 0.4435 1
Si Si23 1 0.9956 0.9577 0.7868 1
O O24 1 0.0816 0.6894 0.9641 1
O O25 1 0.0887 0.9895 0.1267 1
O O26 1 0.1174 0.7848 0.4050 1
O O27 1 0.1316 0.7508 0.8074 1
O O28 1 0.1364 0.3799 0.4703 1
O O29 1 0.1410 0.5849 0.2108 1
O O30 1 0.1505 0.1288 0.7525 1
O O31 1 0.1740 0.9884 0.5315 1
O O32 1 0.1993 0.0634 0.2648 1
O O33 1 0.2092 0.4003 0.6158 1
O O34 1 0.2193 0.0805 0.9905 1
O O35 1 0.2207 0.3568 0.8756 1
O O36 1 0.2250 0.7828 0.6583 1
O O37 1 0.2734 0.4005 0.3375 1
O O38 1 0.2735 0.3482 0.0874 1
O O39 1 0.4340 0.9916 0.8721 1
O O40 1 0.4542 0.6946 0.0500 1
O O41 1 0.4550 0.6877 0.5328 1
O O42 1 0.4723 0.0004 0.3862 1
O O43 1 0.4842 0.6921 0.2784 1
O O44 1 0.4969 0.6276 0.7841 1
O O45 1 0.5062 0.3725 0.2152 1
O O46 1 0.5131 0.3089 0.7194 1
O O47 1 0.5259 0.0037 0.6109 1
O O48 1 0.5462 0.3049 0.9500 1
O O49 1 0.5592 0.2977 0.4688 1
O O50 1 0.5652 0.0081 0.1276 1
O O51 1 0.7268 0.6520 0.9125 1
O O52 1 0.7310 0.5996 0.6598 1
O O53 1 0.7537 0.6318 0.3897 1
O O54 1 0.7792 0.6433 0.1248 1
O O55 1 0.7806 0.9193 0.0097 1
O O56 1 0.7896 0.2223 0.3468 1
O O57 1 0.8071 0.9402 0.7332 1
O O58 1 0.8076 0.9596 0.4654 1
O O59 1 0.8505 0.8712 0.2478 1
O O60 1 0.8566 0.4139 0.7889 1
O O61 1 0.8667 0.2392 0.5845 1
O O62 1 0.8680 0.2503 0.1939 1
O O63 1 0.9092 0.0109 0.8735 1
O O64 1 0.9136 0.6225 0.5317 1
O O65 1 0.9186 0.3108 0.0359 1
] | 4.534 | 0.007 | 0.6487 | 0.0115 |
MP | Zn(FeO2)2 | data_[Zn12Fe24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.0517]
_cell_length_b [6.0517]
_cell_length_c [29.6079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zn(FeO2)2]
_chemical_formula_sum '[Zn12 Fe24 O48]'
_cell_volume [939.0457]
_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
[
Zn Zn0 1 0.0000 0.0000 0.1461 1
Zn Zn1 1 0.0000 0.0000 0.5210 1
Zn Zn2 1 0.0000 0.0000 0.6458 1
Zn Zn3 1 0.0000 0.0000 0.8324 1
Zn Zn4 1 0.3333 0.6667 0.3545 1
Zn Zn5 1 0.3333 0.6667 0.4793 1
Zn Zn6 1 0.3333 0.6667 0.9780 1
Zn Zn7 1 0.6667 0.3333 0.1878 1
Zn Zn8 1 0.6667 0.3333 0.3127 1
Zn Zn9 1 0.6667 0.3333 0.6880 1
Zn Zn10 1 0.6667 0.3333 0.8108 1
Zn Zn11 1 0.6667 0.3333 0.9991 1
Fe Fe12 3 0.0007 0.5004 0.5838 1
Fe Fe13 3 0.0018 0.5009 0.0833 1
Fe Fe14 3 0.1648 0.3296 0.7501 1
Fe Fe15 3 0.1665 0.3331 0.2502 1
Fe Fe16 3 0.3337 0.1668 0.4169 1
Fe Fe17 3 0.3386 0.1693 0.9168 1
Fe Fe18 1 0.0000 0.0000 0.0211 1
Fe Fe19 1 0.0000 0.0000 0.3337 1
Fe Fe20 1 0.3333 0.6667 0.1670 1
Fe Fe21 1 0.3333 0.6667 0.6673 1
Fe Fe22 1 0.3333 0.6667 0.8550 1
Fe Fe23 1 0.6667 0.3333 0.5005 1
O O24 3 0.0272 0.5136 0.2099 1
O O25 3 0.0300 0.5150 0.7098 1
O O26 3 0.1529 0.3058 0.3765 1
O O27 3 0.1594 0.3188 0.8779 1
O O28 3 0.1807 0.8193 0.6236 1
O O29 3 0.1807 0.3614 0.1232 1
O O30 3 0.3062 0.1531 0.2898 1
O O31 3 0.3121 0.1561 0.7881 1
O O32 3 0.3445 0.1723 0.0445 1
O O33 3 0.3607 0.1803 0.5433 1
O O34 3 0.5111 0.0221 0.9552 1
O O35 3 0.5135 0.0271 0.4564 1
O O36 1 0.0000 0.0000 0.2134 1
O O37 1 0.0000 0.0000 0.4531 1
O O38 1 0.0000 0.0000 0.7131 1
O O39 1 0.0000 0.0000 0.9552 1
O O40 1 0.3333 0.6667 0.0466 1
O O41 1 0.3333 0.6667 0.2864 1
O O42 1 0.3333 0.6667 0.5468 1
O O43 1 0.3333 0.6667 0.7891 1
O O44 1 0.6667 0.3333 0.1190 1
O O45 1 0.6667 0.3333 0.3800 1
O O46 1 0.6667 0.3333 0.6199 1
O O47 1 0.6667 0.3333 0.8798 1
] | 1.218 | 0.024 | 0.3519 | 0.0305 |
MP | Ca5Sb3 | data_[Ca20Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6436]
_cell_length_b [9.5886]
_cell_length_c [8.3160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca5Sb3]
_chemical_formula_sum '[Ca20 Sb12]'
_cell_volume [1008.1847]
_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 0.0781 0.0417 0.6916 1
Ca Ca1 4 0.0047 0.2500 0.0356 1
Ca Ca2 4 0.2071 0.7500 0.3463 1
Ca Ca3 4 0.2276 0.2500 0.3191 1
Sb Sb4 8 0.1710 0.5117 0.0617 1
Sb Sb5 4 0.0154 0.7500 0.5768 1
] | 0.241 | 0.0 | 0.1239 | 0.0 |
MP | Ti3Fe2Co(PO4)6 | data_[Ti9Fe6Co3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6730]
_cell_length_b [8.6730]
_cell_length_c [20.7357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Fe2Co(PO4)6]
_chemical_formula_sum '[Ti9 Fe6 Co3 P18 O72]'
_cell_volume [1350.7934]
_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
[
Ti Ti0 3 0.0000 0.0000 0.3550 1
Ti Ti1 3 0.0000 0.0000 0.6442 1
Ti Ti2 3 0.0000 0.0000 0.8579 1
Fe Fe3 3 0.0000 0.0000 0.0035 1
Fe Fe4 3 0.0000 0.0000 0.5011 1
Co Co5 3 0.0000 0.0000 0.1429 1
P P6 9 0.0398 0.6674 0.4167 1
P P7 9 0.0401 0.3731 0.9149 1
O O8 9 0.0046 0.8137 0.8109 1
O O9 9 0.0048 0.1906 0.3098 1
O O10 9 0.0174 0.1829 0.9248 1
O O11 9 0.0230 0.8376 0.4242 1
O O12 9 0.1324 0.4632 0.8543 1
O O13 9 0.1549 0.6830 0.3572 1
O O14 9 0.1633 0.6873 0.7401 1
O O15 9 0.1656 0.4862 0.2457 1
] | 0.066 | 0.022 | 0.0468 | 0.0285 |
MP | Hf2ZnFe | data_[Hf4Zn2Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1532]
_cell_length_b [10.8588]
_cell_length_c [15.8735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2ZnFe]
_chemical_formula_sum '[Hf4 Zn2 Fe2]'
_cell_volume [1750.0739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2061 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.5000 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
] | 0.583 | 3.331 | 0.2266 | 0.8268 |
MP | Sm2MgPtO6 | data_[Sm4Mg2Pt2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4572]
_cell_length_b [5.7600]
_cell_length_c [9.5228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2MgPtO6]
_chemical_formula_sum '[Sm4 Mg2 Pt2 O12]'
_cell_volume [246.2098]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2317 0.0666 0.7510 1
Mg Mg1 2 0.5000 0.0000 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1349 0.2020 0.4428 1
O O4 4 0.2493 0.6981 0.4456 1
O O5 4 0.3569 0.0383 0.2479 1
] | 2.08 | 0.003 | 0.4639 | 0.0058 |
MP | ZnCdSe2 | data_[Zn3Cd3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2250]
_cell_length_b [4.2250]
_cell_length_c [20.7505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnCdSe2]
_chemical_formula_sum '[Zn3 Cd3 Se6]'
_cell_volume [320.7770]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.4998 1
Cd Cd1 3 0.0000 0.0000 0.0008 1
Se Se2 3 0.0000 0.0000 0.1303 1
Se Se3 3 0.0000 0.0000 0.6190 1
] | 0.654 | 0.026 | 0.2437 | 0.0325 |
MP | RbNdTiNbO6F | data_[Rb1Nd1Ti1Nb1O6F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8527]
_cell_length_b [3.8527]
_cell_length_c [11.3513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [RbNdTiNbO6F]
_chemical_formula_sum '[Rb1 Nd1 Ti1 Nb1 O6 F1]'
_cell_volume [168.4943]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5107 1
Nd Nd1 1 0.5000 0.5000 0.9753 1
Ti Ti2 1 0.0000 0.0000 0.7906 1
Nb Nb3 1 0.0000 0.0000 0.2090 1
O O4 2 0.0000 0.5000 0.1585 1
O O5 2 0.0000 0.5000 0.8444 1
O O6 1 0.0000 0.0000 0.3671 1
O O7 1 0.0000 0.0000 0.6408 1
F F8 1 0.0000 0.0000 0.0009 1
] | 1.852 | 0.044 | 0.4383 | 0.0492 |
MP | RbB6H8O7 | data_[Rb8B48H64O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.7058]
_cell_length_b [8.5540]
_cell_length_c [13.2497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [RbB6H8O7]
_chemical_formula_sum '[Rb8 B48 H64 O56]'
_cell_volume [1780.0588]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1777 0.0000 0.5000 1
B B1 16 0.0583 0.1241 0.9246 1
B B2 16 0.0932 0.0738 0.0485 1
B B3 8 0.0000 0.0410 0.1226 1
B B4 8 0.0000 0.1915 0.0319 1
H H5 16 0.0732 0.2077 0.3166 1
H H6 16 0.1736 0.1262 0.1613 1
H H7 16 0.2091 0.1455 0.7854 1
H H8 8 0.0000 0.0113 0.7299 1
H H9 8 0.0000 0.1554 0.6387 1
O O10 16 0.1085 0.2263 0.8602 1
O O11 16 0.1683 0.1465 0.0896 1
O O12 8 0.0000 0.0840 0.2303 1
O O13 8 0.0000 0.1472 0.5658 1
O O14 8 0.2500 0.0777 0.7500 1
] | 1.723 | 0.291 | 0.4227 | 0.2043 |
MP | Ba2Tl(HO)7 | data_[Ba8Tl4H28O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0482]
_cell_length_b [6.6186]
_cell_length_c [10.6596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Tl(HO)7]
_chemical_formula_sum '[Ba8 Tl4 H28 O28]'
_cell_volume [840.2658]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1195 0.3119 0.6289 1
Tl Tl1 4 0.2500 0.2500 0.0000 1
H H2 8 0.1067 0.0143 0.3819 1
H H3 8 0.1282 0.4426 0.3517 1
H H4 8 0.1430 0.1750 0.2048 1
H H5 4 0.0000 0.1299 0.2500 1
O O6 8 0.0960 0.4487 0.8978 1
O O7 8 0.1676 0.0446 0.4546 1
O O8 8 0.1907 0.2928 0.1974 1
O O9 4 0.0000 0.0168 0.7500 1
] | 2.495 | 0.0 | 0.5051 | 0.0 |
MP | Fe2OF3 | data_[Fe4O2F6]
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 [Pmn2_1]
_cell_length_a [3.1058]
_cell_length_b [9.6890]
_cell_length_c [4.8512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe4 O2 F6]'
_cell_volume [145.9831]
_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 0.0000 0.1298 0.9767 1
Fe Fe1 2 0.0000 0.6380 0.0320 1
O O2 2 0.0000 0.2843 0.6915 1
F F3 2 0.0000 0.4714 0.3035 1
F F4 2 0.0000 0.7676 0.7021 1
F F5 2 0.0000 0.9800 0.2941 1
] | 1.076 | 0.075 | 0.3284 | 0.0745 |
MP | Li2Mn2(SO4)3 | data_[Li8Mn8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4425]
_cell_length_b [8.8947]
_cell_length_c [8.9188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Mn2(SO4)3]
_chemical_formula_sum '[Li8 Mn8 S12 O48]'
_cell_volume [954.6995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2319 0.1016 0.5528 1
Mn Mn1 8 0.1173 0.2479 0.0153 1
S S2 8 0.1485 0.3950 0.6803 1
S S3 4 0.0000 0.0616 0.2500 1
O O4 8 0.0287 0.3728 0.6190 1
O O5 8 0.0565 0.1562 0.1763 1
O O6 8 0.0871 0.0340 0.8827 1
O O7 8 0.1778 0.4421 0.1915 1
O O8 8 0.1908 0.3154 0.5749 1
O O9 8 0.2068 0.3372 0.8597 1
] | 3.651 | 0.013 | 0.5954 | 0.0188 |
MP | Ca4Te5O14 | data_[Ca32Te40O112]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.0694]
_cell_length_b [16.7569]
_cell_length_c [15.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ca4Te5O14]
_chemical_formula_sum '[Ca32 Te40 O112]'
_cell_volume [2963.9289]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1143 0.0125 0.9104 1
Ca Ca1 8 0.1160 0.6454 0.2438 1
Ca Ca2 8 0.1189 0.1814 0.7377 1
Ca Ca3 8 0.1230 0.5097 0.7645 1
Te Te4 8 0.1023 0.6593 0.5903 1
Te Te5 8 0.1125 0.1536 0.0922 1
Te Te6 8 0.1261 0.0130 0.6021 1
Te Te7 8 0.1275 0.1534 0.4146 1
Te Te8 8 0.1357 0.6754 0.9074 1
O O9 8 0.0052 0.5717 0.1307 1
O O10 8 0.0091 0.0879 0.6472 1
O O11 8 0.0149 0.6049 0.6755 1
O O12 8 0.0309 0.0799 0.1658 1
O O13 8 0.0574 0.5806 0.5111 1
O O14 8 0.0606 0.2178 0.3299 1
O O15 8 0.0694 0.7400 0.8214 1
O O16 8 0.1910 0.5145 0.2071 1
O O17 8 0.2155 0.0811 0.0336 1
O O18 8 0.2221 0.2009 0.1697 1
O O19 8 0.2415 0.1235 0.6226 1
O O20 8 0.2416 0.0885 0.3563 1
O O21 8 0.2447 0.6136 0.8414 1
O O22 8 0.2492 0.7408 0.4480 1
] | 2.938 | 0.005 | 0.5433 | 0.0088 |
MP | H6PbC2S2O7 | data_[H24Pb4C8S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
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 [9.4441]
_cell_length_b [10.1656]
_cell_length_c [10.6054]
_cell_angle_alpha [79.3174]
_cell_angle_beta [84.3831]
_cell_angle_gamma [65.5973]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6PbC2S2O7]
_chemical_formula_sum '[H24 Pb4 C8 S8 O28]'
_cell_volume [910.8835]
_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 2 0.0019 0.5749 0.6084 1
H H1 2 0.0100 0.6089 0.0899 1
H H2 2 0.0262 0.1175 0.5768 1
H H3 2 0.0315 0.9547 0.8784 1
H H4 2 0.0751 0.8456 0.2719 1
H H5 2 0.0848 0.2307 0.3903 1
H H6 2 0.0911 0.6961 0.3980 1
H H7 2 0.0942 0.3536 0.2479 1
H H8 2 0.0976 0.7598 0.8859 1
H H9 2 0.1079 0.3824 0.7637 1
H H10 2 0.1138 0.2162 0.8625 1
H H11 2 0.1586 0.8641 0.7529 1
Pb Pb12 2 0.4451 0.9972 0.2280 1
Pb Pb13 2 0.4743 0.5548 0.1942 1
C C14 2 0.0777 0.8100 0.3759 1
C C15 2 0.0933 0.3350 0.3530 1
C C16 2 0.0993 0.3289 0.8619 1
C C17 2 0.1273 0.8546 0.8555 1
S S18 2 0.2440 0.8204 0.4301 1
S S19 2 0.2556 0.3213 0.9474 1
S S20 2 0.2729 0.3245 0.4010 1
S S21 2 0.2918 0.8255 0.9421 1
O O22 2 0.2209 0.9759 0.3988 1
O O23 2 0.2336 0.4726 0.9526 1
O O24 2 0.2456 0.8190 0.0797 1
O O25 2 0.2530 0.7729 0.5711 1
O O26 2 0.2543 0.2339 0.0741 1
O O27 2 0.2653 0.3163 0.5432 1
O O28 2 0.2841 0.4630 0.3396 1
O O29 2 0.2893 0.5447 0.6678 1
O O30 2 0.3227 0.0843 0.6353 1
O O31 2 0.3327 0.9529 0.8950 1
O O32 2 0.3814 0.7284 0.3591 1
O O33 2 0.3979 0.1943 0.3587 1
O O34 2 0.4003 0.2501 0.8697 1
O O35 2 0.4174 0.6854 0.9170 1
] | 0.661 | 0.463 | 0.2453 | 0.2811 |
MP | Li3Cr2CoO6 | data_[Li6Cr4Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8742]
_cell_length_b [2.9633]
_cell_length_c [5.9298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Cr2CoO6]
_chemical_formula_sum '[Li6 Cr4 Co2 O12]'
_cell_volume [220.1762]
_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 0.1633 0.0000 0.8298 1
Li Li1 2 0.0000 0.5000 0.5000 1
Cr Cr2 4 0.1662 0.0000 0.3317 1
Co Co3 2 0.0000 0.5000 0.0000 1
O O4 4 0.0050 0.0000 0.2368 1
O O5 4 0.1611 0.5000 0.0959 1
O O6 4 0.1717 0.5000 0.5687 1
] | 0.82 | 0.025 | 0.2801 | 0.0315 |
MP | LiV2O3F | data_[Li8V16O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.5590]
_cell_length_b [8.5588]
_cell_length_c [6.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiV2O3F]
_chemical_formula_sum '[Li8 V16 O24 F8]'
_cell_volume [626.1237]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1321 0.1285 0.8912 1
Li Li1 4 0.3707 0.3799 0.1036 1
V V2 4 0.0064 0.2309 0.2735 1
V V3 4 0.1274 0.4976 0.1262 1
V V4 4 0.2451 0.2536 0.5018 1
V V5 4 0.3739 0.0075 0.8682 1
O O6 4 0.1215 0.2662 0.6098 1
O O7 4 0.1221 0.2614 0.1536 1
O O8 4 0.2359 0.4893 0.4938 1
O O9 4 0.2676 0.0155 0.5118 1
O O10 4 0.3750 0.2452 0.8369 1
O O11 4 0.4955 0.0192 0.7386 1
F F12 4 0.0026 0.0028 0.7594 1
F F13 4 0.3743 0.2465 0.3817 1
] | 1.22 | 0.074 | 0.3523 | 0.0737 |
MP | SrCaI4 | data_[Sr4Ca4I16]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3044]
_cell_length_b [14.8808]
_cell_length_c [7.7261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrCaI4]
_chemical_formula_sum '[Sr4 Ca4 I16]'
_cell_volume [961.9492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3648 0.2500 1
Ca Ca1 4 0.0000 0.0004 0.2500 1
I I2 8 0.1198 0.1763 0.5848 1
I I3 8 0.2013 0.4396 0.7683 1
] | 2.776 | 0.088 | 0.5299 | 0.0842 |
MP | K2Mn2Zn4Si4O15 | data_[K4Mn4Zn8Si8O30]
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
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [9.1557]
_cell_length_b [15.9804]
_cell_length_c [5.2740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [K2Mn2Zn4Si4O15]
_chemical_formula_sum '[K4 Mn4 Zn8 Si8 O30]'
_cell_volume [771.6567]
_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 0.0000 0.1164 0.9356 1
Mn Mn1 4 0.1561 0.5000 0.3885 1
Zn Zn2 8 0.1889 0.3071 0.0224 1
Si Si3 4 0.0000 0.3055 0.5096 1
Si Si4 4 0.1721 0.0000 0.4419 1
O O5 8 0.1478 0.7377 0.3771 1
O O6 8 0.2478 0.9197 0.5862 1
O O7 4 0.0000 0.2851 0.8212 1
O O8 4 0.0000 0.4056 0.4578 1
O O9 4 0.1770 0.0000 0.1382 1
O O10 2 0.0000 0.0000 0.5402 1
] | 0.969 | 0.004 | 0.3092 | 0.0073 |
MP | H6PbCBr3N | data_[H6Pb1C1Br3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.0385]
_cell_length_b [6.0597]
_cell_length_c [6.1282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [H6PbCBr3N]
_chemical_formula_sum '[H6 Pb1 C1 Br3 N1]'
_cell_volume [224.2395]
_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
[
H H0 2 0.2183 0.1379 0.9682 1
H H1 2 0.8251 0.1481 0.0616 1
H H2 1 0.1778 0.0000 0.1986 1
H H3 1 0.8693 0.0000 0.8117 1
Pb Pb4 1 0.4753 0.5000 0.4780 1
C C5 1 0.8973 0.0000 0.9885 1
Br Br6 1 0.4300 0.5000 0.9727 1
Br Br7 1 0.4349 0.0000 0.5127 1
Br Br8 1 0.9665 0.5000 0.4407 1
N N9 1 0.1406 0.0000 0.0325 1
] | 2.071 | 0.037 | 0.4629 | 0.0429 |
MP | Li4Ti4VCr4O18 | data_[Li8Ti8V2Cr8O36]
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 [Pbam]
_cell_length_a [9.1479]
_cell_length_b [24.8083]
_cell_length_c [2.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti4VCr4O18]
_chemical_formula_sum '[Li8 Ti8 V2 Cr8 O36]'
_cell_volume [672.1322]
_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 0.1918 0.9882 0.0000 1
Li Li1 4 0.2035 0.1895 0.0000 1
Ti Ti2 4 0.0032 0.8981 0.0000 1
Ti Ti3 4 0.1585 0.8047 0.5000 1
V V4 2 0.0000 0.5000 0.0000 1
Cr Cr5 4 0.0029 0.3124 0.0000 1
Cr Cr6 4 0.1558 0.5845 0.5000 1
O O7 4 0.0082 0.5768 0.0000 1
O O8 4 0.0423 0.1581 0.5000 1
O O9 4 0.0658 0.9421 0.5000 1
O O10 4 0.1077 0.7549 0.0000 1
O O11 4 0.1299 0.6634 0.5000 1
O O12 4 0.1366 0.2897 0.5000 1
O O13 4 0.1476 0.5022 0.5000 1
O O14 4 0.1890 0.8547 0.0000 1
O O15 4 0.1971 0.0816 0.0000 1
] | 1.5 | 0.088 | 0.3936 | 0.0842 |
MP | Hg3SO6 | data_[Hg9S3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.1791]
_cell_length_b [7.1791]
_cell_length_c [10.6448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Hg3SO6]
_chemical_formula_sum '[Hg9 S3 O18]'
_cell_volume [475.1297]
_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
[
Hg Hg0 6 0.1936 0.4989 0.3265 1
Hg Hg1 3 0.0000 0.7033 0.6667 1
S S2 3 0.0000 0.2283 0.6667 1
O O3 6 0.0348 0.8466 0.4065 1
O O4 6 0.1214 0.4118 0.5763 1
O O5 6 0.1438 0.4729 0.0455 1
] | 0.56 | 0.002 | 0.2208 | 0.0042 |
MP | LiMnPHO5 | data_[Li2Mn2P2H2O10]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1753]
_cell_length_b [5.5505]
_cell_length_c [7.2588]
_cell_angle_alpha [106.2651]
_cell_angle_beta [107.7795]
_cell_angle_gamma [101.5379]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnPHO5]
_chemical_formula_sum '[Li2 Mn2 P2 H2 O10]'
_cell_volume [181.0673]
_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 0.2518 0.6141 0.1757 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3288 0.6274 0.7655 1
H H4 2 0.3607 0.0802 0.3440 1
O O5 2 0.1226 0.6438 0.8802 1
O O6 2 0.1568 0.9608 0.2766 1
O O7 2 0.2908 0.7745 0.6136 1
O O8 2 0.3120 0.3330 0.6601 1
O O9 2 0.3570 0.2564 0.0674 1
] | 1.445 | 0.001 | 0.386 | 0.0024 |
MP | BaEr2CoO5 | data_[Ba4Er8Co4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2891]
_cell_length_b [5.7220]
_cell_length_c [7.0801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaEr2CoO5]
_chemical_formula_sum '[Ba4 Er8 Co4 O20]'
_cell_volume [497.8558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1006 0.2500 0.5791 1
Er Er1 4 0.0744 0.7500 0.9016 1
Er Er2 4 0.2085 0.2500 0.1196 1
Co Co3 4 0.1522 0.7500 0.3079 1
O O4 8 0.0659 0.5026 0.1647 1
O O5 8 0.2250 0.0002 0.8619 1
O O6 4 0.1026 0.7500 0.5781 1
] | 1.311 | 0.074 | 0.3664 | 0.0737 |
MP | BaCeO3 | data_[Ba4Ce4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.2736]
_cell_length_b [8.8517]
_cell_length_c [6.3229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [BaCeO3]
_chemical_formula_sum '[Ba4 Ce4 O12]'
_cell_volume [351.1185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2500 0.9898 1
Ce Ce1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2500 0.0458 0.7500 1
O O3 4 0.0000 0.2500 0.4189 1
] | 2.211 | 0.001 | 0.4775 | 0.0024 |
MP | Cs | data_[Cs58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [18.9341]
_cell_length_b [18.9341]
_cell_length_c [18.9341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Cs]
_chemical_formula_sum '[Cs58]'
_cell_volume [6787.8646]
_cell_formula_units_Z [58]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 24 0.0433 0.3609 0.6391 1
Cs Cs1 24 0.0915 0.0915 0.7186 1
Cs Cs2 8 0.1825 0.1825 0.1825 1
Cs Cs3 2 0.0000 0.0000 0.0000 1
] | 0.136 | 0.003 | 0.0813 | 0.0058 |
MP | Sb4Au(Xe2F11)2 | data_[Sb16Au4Xe16F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [9.8780]
_cell_length_b [9.8780]
_cell_length_c [28.7724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Sb4Au(Xe2F11)2]
_chemical_formula_sum '[Sb16 Au4 Xe16 F88]'
_cell_volume [2807.4367]
_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 8 0.0152 0.4624 0.6120 1
Sb Sb1 8 0.1462 0.7705 0.0110 1
Au Au2 4 0.0486 0.9514 0.7500 1
Xe Xe3 8 0.0332 0.9449 0.6515 1
Xe Xe4 4 0.1497 0.8503 0.2500 1
Xe Xe5 4 0.2499 0.2499 0.0000 1
F F6 8 0.0265 0.4024 0.8065 1
F F7 8 0.0396 0.2564 0.4982 1
F F8 8 0.0652 0.3700 0.9014 1
F F9 8 0.0808 0.8943 0.4492 1
F F10 8 0.0878 0.6183 0.1601 1
F F11 8 0.1033 0.6166 0.8570 1
F F12 8 0.1069 0.3083 0.2285 1
F F13 8 0.1169 0.6451 0.0678 1
F F14 8 0.1170 0.8274 0.5417 1
F F15 8 0.1293 0.3075 0.6096 1
F F16 8 0.1705 0.2749 0.7192 1
] | 0.365 | 0.0 | 0.1659 | 0.0 |
MP | Ce14Gd18O55 | data_[Ce14Gd18O55]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.4440]
_cell_length_b [9.5240]
_cell_length_c [15.5554]
_cell_angle_alpha [89.9406]
_cell_angle_beta [89.8091]
_cell_angle_gamma [70.3110]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce14Gd18O55]
_chemical_formula_sum '[Ce14 Gd18 O55]'
_cell_volume [1317.3169]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.1169 0.1311 0.6208 1
Ce Ce1 1 0.1338 0.1154 0.8744 1
Ce Ce2 1 0.1363 0.1354 0.1178 1
Ce Ce3 1 0.2518 0.7438 0.5027 1
Ce Ce4 1 0.3740 0.3772 0.8736 1
Ce Ce5 1 0.4926 0.0379 0.7402 1
Ce Ce6 1 0.4999 0.0108 0.4961 1
Ce Ce7 1 0.6335 0.6176 0.3759 1
Ce Ce8 1 0.6346 0.6371 0.6156 1
Ce Ce9 1 0.7508 0.2505 0.0055 1
Ce Ce10 1 0.8656 0.8919 0.6164 1
Ce Ce11 1 0.8767 0.8761 0.3715 1
Ce Ce12 1 0.9927 0.5109 0.0013 1
Ce Ce13 1 0.9971 0.5350 0.2420 1
Gd Gd14 1 0.1423 0.0894 0.3833 1
Gd Gd15 1 0.2439 0.7432 0.9891 1
Gd Gd16 1 0.2568 0.7472 0.7508 1
Gd Gd17 1 0.2648 0.7322 0.2604 1
Gd Gd18 1 0.3482 0.3853 0.6255 1
Gd Gd19 1 0.3610 0.4019 0.1172 1
Gd Gd20 1 0.3873 0.3803 0.3904 1
Gd Gd21 1 0.4864 0.0394 0.0150 1
Gd Gd22 1 0.4910 0.9778 0.2481 1
Gd Gd23 1 0.6292 0.6079 0.1372 1
Gd Gd24 1 0.6521 0.5772 0.8713 1
Gd Gd25 1 0.7547 0.2390 0.2472 1
Gd Gd26 1 0.7651 0.2397 0.4828 1
Gd Gd27 1 0.7665 0.2271 0.7604 1
Gd Gd28 1 0.8370 0.8826 0.1248 1
Gd Gd29 1 0.8820 0.8842 0.8906 1
Gd Gd30 1 0.9918 0.5115 0.5127 1
Gd Gd31 1 0.9989 0.4779 0.7532 1
O O32 1 0.0006 0.7680 0.2412 1
O O33 1 0.0039 0.7630 0.0129 1
O O34 1 0.0082 0.2581 0.0001 1
O O35 1 0.0113 0.2271 0.7516 1
O O36 1 0.0197 0.2536 0.4889 1
O O37 1 0.1062 0.8727 0.6382 1
O O38 1 0.1073 0.3817 0.1300 1
O O39 1 0.1110 0.3723 0.6295 1
O O40 1 0.1169 0.8648 0.8631 1
O O41 1 0.1370 0.3545 0.8715 1
O O42 1 0.1372 0.8565 0.3811 1
O O43 1 0.2212 0.0017 0.2375 1
O O44 1 0.2242 0.5238 0.7555 1
O O45 1 0.2361 0.5043 0.4996 1
O O46 1 0.2366 0.5042 0.9899 1
O O47 1 0.2537 0.4842 0.2616 1
O O48 1 0.2537 0.9859 0.5063 1
O O49 1 0.2548 0.9879 0.0053 1
O O50 1 0.2894 0.9776 0.7528 1
O O51 1 0.3596 0.6518 0.1174 1
O O52 1 0.3616 0.1343 0.6224 1
O O53 1 0.3717 0.1376 0.3736 1
O O54 1 0.3756 0.1503 0.1359 1
O O55 1 0.3903 0.6214 0.3879 1
O O56 1 0.4041 0.6201 0.6300 1
O O57 1 0.4049 0.1141 0.8735 1
O O58 1 0.4050 0.6463 0.8735 1
O O59 1 0.4896 0.2743 0.9982 1
O O60 1 0.5019 0.2663 0.7407 1
O O61 1 0.5103 0.7310 0.2593 1
O O62 1 0.5120 0.2584 0.5129 1
O O63 1 0.5141 0.7553 0.4996 1
O O64 1 0.5987 0.8610 0.1145 1
O O65 1 0.6120 0.8850 0.6278 1
O O66 1 0.6148 0.3620 0.1346 1
O O67 1 0.6235 0.3621 0.3636 1
O O68 1 0.6360 0.3571 0.8778 1
O O69 1 0.6366 0.8634 0.3744 1
O O70 1 0.7127 0.0203 0.2443 1
O O71 1 0.7286 0.4939 0.7367 1
O O72 1 0.7338 0.0126 0.9997 1
O O73 1 0.7407 0.5029 0.0026 1
O O74 1 0.7425 0.4924 0.5084 1
O O75 1 0.7470 1.0000 0.4925 1
O O76 1 0.7523 0.9795 0.7615 1
O O77 1 0.7873 0.4764 0.2520 1
O O78 1 0.8566 0.1399 0.6202 1
O O79 1 0.8697 0.6310 0.1248 1
O O80 1 0.8716 0.6401 0.8721 1
O O81 1 0.8763 0.6483 0.6343 1
O O82 1 0.8909 0.1240 0.8856 1
O O83 1 0.8954 0.1141 0.3628 1
O O84 1 0.9046 0.6113 0.3746 1
O O85 1 0.9068 0.1180 0.1287 1
O O86 1 0.9931 0.7662 0.5021 1
] | 1.454 | 0.055 | 0.3872 | 0.0585 |
MP | CaSmGa3O7 | data_[Ca4Sm4Ga12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.2038]
_cell_length_b [11.2463]
_cell_length_c [5.2515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CaSmGa3O7]
_chemical_formula_sum '[Ca4 Sm4 Ga12 O28]'
_cell_volume [661.6960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1608 0.5000 0.5136 1
Sm Sm1 4 0.0000 0.1625 0.4894 1
Ga Ga2 4 0.0000 0.3566 0.0352 1
Ga Ga3 4 0.1449 0.0000 0.9653 1
Ga Ga4 4 0.2500 0.2500 0.9989 1
O O5 8 0.1235 0.2808 0.2159 1
O O6 8 0.2115 0.1260 0.7836 1
O O7 4 0.0000 0.3534 0.6909 1
O O8 4 0.1331 0.0000 0.3109 1
O O9 2 0.0000 0.0000 0.7901 1
O O10 2 0.0000 0.5000 0.2034 1
] | 3.191 | 0.028 | 0.5629 | 0.0345 |
MP | SrAgB7O12 | data_[Sr8Ag8B56O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.7189]
_cell_length_b [11.7074]
_cell_length_c [22.3705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrAgB7O12]
_chemical_formula_sum '[Sr8 Ag8 B56 O96]'
_cell_volume [1758.0233]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0045 0.8349 0.5581 1
Ag Ag1 8 0.1384 0.4028 0.3002 1
B B2 8 0.0074 0.1675 0.5840 1
B B3 8 0.0363 0.3810 0.9366 1
B B4 8 0.0651 0.2276 0.8083 1
B B5 8 0.1200 0.1565 0.2113 1
B B6 8 0.1523 0.4210 0.4362 1
B B7 8 0.1837 0.0466 0.3079 1
B B8 8 0.2031 0.4643 0.0926 1
O O9 8 0.0231 0.0999 0.3327 1
O O10 8 0.0397 0.3837 0.0728 1
O O11 8 0.0551 0.1842 0.6484 1
O O12 8 0.0964 0.2703 0.9438 1
O O13 8 0.1085 0.0667 0.9308 1
O O14 8 0.1554 0.4179 0.5680 1
O O15 8 0.1922 0.4620 0.9365 1
O O16 8 0.1945 0.4735 0.1588 1
O O17 8 0.2025 0.1596 0.5536 1
O O18 8 0.2240 0.9348 0.7487 1
O O19 8 0.2378 0.2836 0.8241 1
O O20 4 0.0000 0.2086 0.7500 1
O O21 4 0.0000 0.2306 0.2500 1
] | 3.0 | 0.0 | 0.5482 | 0.0 |
MP | LiCr2O4 | data_[Li4Cr8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9920]
_cell_length_b [2.9396]
_cell_length_c [10.3625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCr2O4]
_chemical_formula_sum '[Li4 Cr8 O16]'
_cell_volume [273.9064]
_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 0.2424 0.7500 0.3687 1
Cr Cr1 4 0.0598 0.7500 0.1180 1
Cr Cr2 4 0.0862 0.7500 0.6028 1
O O3 4 0.0305 0.2500 0.7180 1
O O4 4 0.0827 0.7500 0.9300 1
O O5 4 0.1187 0.2500 0.4735 1
O O6 4 0.1973 0.2500 0.1551 1
] | 0.146 | 0.053 | 0.0857 | 0.0569 |
MP | Te2Ru | data_[Te4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.3476]
_cell_length_b [6.4680]
_cell_length_c [4.0699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Te2Ru]
_chemical_formula_sum '[Te4 Ru2]'
_cell_volume [140.7710]
_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 4 0.2214 0.3664 0.0000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
] | 0.285 | 0.0 | 0.1396 | 0.0 |
MP | BaFeCuF7 | data_[Ba4Fe4Cu4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.8564]
_cell_length_b [10.1939]
_cell_length_c [5.7336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaFeCuF7]
_chemical_formula_sum '[Ba4 Fe4 Cu4 F28]'
_cell_volume [555.9856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.4934 0.1814 0.2587 1
Fe Fe1 4 0.3092 0.3901 0.6194 1
Cu Cu2 4 0.1845 0.0981 0.3863 1
F F3 4 0.0024 0.1837 0.2777 1
F F4 4 0.1277 0.4572 0.5214 1
F F5 4 0.1280 0.0705 0.0107 1
F F6 4 0.2572 0.2266 0.7381 1
F F7 4 0.2606 0.3028 0.2878 1
F F8 4 0.3693 0.4536 0.9946 1
F F9 4 0.3705 0.0442 0.4919 1
] | 0.118 | 0.024 | 0.073 | 0.0305 |
MP | LaCd2Ag | data_[La2Cd4Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8859]
_cell_length_b [12.7558]
_cell_length_c [17.9239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LaCd2Ag]
_chemical_formula_sum '[La2 Cd4 Ag2]'
_cell_volume [2717.5179]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.5000 1
Cd Cd1 4 0.2318 0.0000 0.0000 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
] | 0.095 | 1.697 | 0.0619 | 0.6051 |
MP | CrSn(PO4)2 | data_[Cr2Sn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0313]
_cell_length_b [6.1705]
_cell_length_c [10.1612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrSn(PO4)2]
_chemical_formula_sum '[Cr2 Sn2 P4 O16]'
_cell_volume [315.4051]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0757 0.2500 0.2176 1
Sn Sn1 2 0.4573 0.2500 0.7171 1
P P2 2 0.0989 0.7500 0.1007 1
P P3 2 0.4123 0.7500 0.5965 1
O O4 4 0.2507 0.5582 0.1740 1
O O5 4 0.2778 0.5495 0.6657 1
O O6 2 0.1380 0.7500 0.9542 1
O O7 2 0.2018 0.2500 0.8696 1
O O8 2 0.2876 0.2500 0.3890 1
O O9 2 0.3237 0.7500 0.4489 1
] | 0.618 | 0.057 | 0.2351 | 0.0602 |
MP | Pt(C4N3)2 | data_[Pt6C48N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.0885]
_cell_length_b [26.8526]
_cell_length_c [6.3252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Pt(C4N3)2]
_chemical_formula_sum '[Pt6 C48 N36]'
_cell_volume [1786.4551]
_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
[
Pt Pt0 4 0.0340 0.3378 0.0930 1
Pt Pt1 2 0.4894 0.5000 0.9254 1
C C2 4 0.0629 0.4531 0.0847 1
C C3 4 0.1117 0.2289 0.1929 1
C C4 4 0.1354 0.1540 0.4189 1
C C5 4 0.1761 0.1852 0.2741 1
C C6 4 0.2616 0.3411 0.9044 1
C C7 4 0.2869 0.1750 0.2221 1
C C8 4 0.3524 0.9550 0.5678 1
C C9 4 0.3569 0.3457 0.8052 1
C C10 4 0.3693 0.3104 0.6473 1
C C11 4 0.4275 0.3893 0.8571 1
C C12 2 0.1164 0.5000 0.0752 1
C C13 2 0.2134 0.0000 0.7322 1
C C14 2 0.2349 0.5000 0.0395 1
C C15 2 0.3030 0.0000 0.6221 1
N N16 4 0.0346 0.4112 0.0870 1
N N17 4 0.0553 0.2649 0.1133 1
N N18 4 0.0994 0.1287 0.5372 1
N N19 4 0.1828 0.3396 0.9907 1
N N20 4 0.3764 0.7193 0.5162 1
N N21 4 0.3790 0.8325 0.1756 1
N N22 4 0.3994 0.0809 0.5237 1
N N23 4 0.4813 0.4268 0.9194 1
N N24 2 0.1435 0.0000 0.8379 1
N N25 2 0.3336 0.5000 0.0092 1
] | 1.94 | 0.37 | 0.4484 | 0.2415 |
MP | Li2FeSiO4 | data_[Li16Fe8Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.6102]
_cell_length_b [5.4560]
_cell_length_c [12.9136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Li2FeSiO4]
_chemical_formula_sum '[Li16 Fe8 Si8 O32]'
_cell_volume [747.5619]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0283 0.0350 0.9387 1
Li Li1 4 0.0500 0.5356 0.5580 1
Li Li2 4 0.2093 0.8463 0.8003 1
Li Li3 4 0.2114 0.3589 0.7025 1
Fe Fe4 4 0.0353 0.9730 0.1864 1
Fe Fe5 4 0.2052 0.5169 0.9443 1
Si Si6 4 0.0351 0.4799 0.3088 1
Si Si7 4 0.2139 0.0192 0.5623 1
O O8 4 0.0130 0.8108 0.8078 1
O O9 4 0.0204 0.3863 0.7027 1
O O10 4 0.0281 0.3989 0.9142 1
O O11 4 0.0733 0.8963 0.5675 1
O O12 4 0.1901 0.5203 0.3097 1
O O13 4 0.1965 0.8885 0.9733 1
O O14 4 0.1989 0.3169 0.5422 1
O O15 4 0.2245 0.0075 0.1806 1
] | 2.999 | 0.055 | 0.5481 | 0.0585 |
MP | Ba2PrSbO6 | data_[Ba6Pr3Sb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.1684]
_cell_length_b [6.1684]
_cell_length_c [14.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2PrSbO6]
_chemical_formula_sum '[Ba6 Pr3 Sb3 O18]'
_cell_volume [493.4491]
_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 6 0.0000 0.0000 0.2513 1
Pr Pr1 3 0.0000 0.0000 0.0000 1
Sb Sb2 3 -0.0000 0.0000 0.5000 1
O O3 18 0.0274 0.5577 0.2445 1
] | 3.712 | 0.0 | 0.5995 | 0.0 |
MP | Gd10S19 | data_[Gd20S38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [8.7463]
_cell_length_b [8.7463]
_cell_length_c [15.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Gd10S19]
_chemical_formula_sum '[Gd20 S38]'
_cell_volume [1214.7197]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.0987 0.2090 0.1281 1
Gd Gd1 8 0.1044 0.1956 0.6471 1
Gd Gd2 4 0.0000 0.5000 0.3642 1
S S3 8 0.0548 0.7216 0.4997 1
S S4 8 0.0984 0.2014 0.8231 1
S S5 8 0.1012 0.1962 0.3122 1
S S6 8 0.1349 0.6757 0.9999 1
S S7 4 0.0000 0.5000 0.1843 1
S S8 2 0.0000 0.0000 0.0000 1
] | 0.445 | 0.0 | 0.1898 | 0.0 |
MP | HgCN2 | data_[Hg4C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5797]
_cell_length_b [7.1266]
_cell_length_c [7.2762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgCN2]
_chemical_formula_sum '[Hg4 C4 N8]'
_cell_volume [266.1047]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0078 0.1252 0.2560 1
C C1 4 0.4290 0.6270 0.7696 1
N N2 4 0.1789 0.6268 0.7126 1
N N3 4 0.3403 0.1251 0.6836 1
] | 1.945 | 0.307 | 0.449 | 0.2122 |
MP | Bi2(PbS2)3 | data_[Bi8Pb12S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7730]
_cell_length_b [4.1287]
_cell_length_c [21.0658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3741]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi2(PbS2)3]
_chemical_formula_sum '[Bi8 Pb12 S24]'
_cell_volume [1196.8599]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0963 0.5000 0.1350 1
Bi Bi1 4 0.1391 0.0000 0.5500 1
Pb Pb2 4 0.0821 0.5000 0.3657 1
Pb Pb3 4 0.1345 0.0000 0.9541 1
Pb Pb4 4 0.1735 0.5000 0.7616 1
S S5 4 0.0346 0.0000 0.8356 1
S S6 4 0.0585 0.0000 0.6634 1
S S7 4 0.1849 0.5000 0.2504 1
S S8 4 0.2329 0.0000 0.1014 1
S S9 4 0.2351 0.0000 0.4153 1
S S10 2 0.0000 0.5000 0.0000 1
S S11 2 0.0000 0.5000 0.5000 1
] | 0.527 | 0.0 | 0.2122 | 0.0 |
MP | Cd3(BO3)2 | data_[Cd6B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.8422]
_cell_length_b [6.0989]
_cell_length_c [9.1760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Cd3(BO3)2]
_chemical_formula_sum '[Cd6 B4 O12]'
_cell_volume [270.9870]
_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
[
Cd Cd0 4 0.0000 0.5000 0.1887 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
B B2 4 0.0342 0.2414 0.5000 1
O O3 8 0.1787 0.2833 0.3702 1
O O4 4 0.2410 0.8205 0.5000 1
] | 1.458 | 0.0 | 0.3878 | 0.0 |
MP | Tb(BiO2)3 | data_[Tb8Bi24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [11.0950]
_cell_length_b [11.0950]
_cell_length_c [11.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Tb(BiO2)3]
_chemical_formula_sum '[Tb8 Bi24 O48]'
_cell_volume [1365.7770]
_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
[
Tb Tb0 8 0.2484 0.2484 0.2484 1
Bi Bi1 12 0.0000 0.2500 0.4693 1
Bi Bi2 12 0.0000 0.2500 0.9666 1
O O3 24 0.1106 0.3439 0.1208 1
O O4 24 0.1121 0.1579 0.6247 1
] | 2.664 | 0.037 | 0.5203 | 0.0429 |
MP | HfNi5(BO5)2 | data_[Hf4Ni20B8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3990]
_cell_length_b [6.1623]
_cell_length_c [12.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfNi5(BO5)2]
_chemical_formula_sum '[Hf4 Ni20 B8 O40]'
_cell_volume [718.9632]
_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
[
Hf Hf0 4 0.2407 0.2500 0.6159 1
Ni Ni1 8 0.0011 0.5048 0.7824 1
Ni Ni2 4 0.0000 0.0000 0.5000 1
Ni Ni3 4 0.0072 0.2500 0.0029 1
Ni Ni4 4 0.2379 0.7500 0.6142 1
B B5 4 0.2233 0.7500 0.3648 1
B B6 4 0.2279 0.2500 0.3558 1
O O7 8 0.1028 0.0035 0.6437 1
O O8 8 0.1116 0.5063 0.0766 1
O O9 4 0.1244 0.7500 0.8564 1
O O10 4 0.1296 0.2500 0.8605 1
O O11 4 0.1467 0.7500 0.4600 1
O O12 4 0.1492 0.7500 0.2661 1
O O13 4 0.1517 0.2500 0.2608 1
O O14 4 0.1545 0.2500 0.4549 1
] | 3.165 | 0.0 | 0.561 | 0.0 |
MP | LiCr(PO3)4 | data_[Li4Cr4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.4443]
_cell_length_b [14.0485]
_cell_length_c [7.6955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCr(PO3)4]
_chemical_formula_sum '[Li4 Cr4 P16 O48]'
_cell_volume [990.0494]
_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 0.3323 0.1534 0.2717 1
Cr Cr1 4 0.4976 0.3718 0.7373 1
P P2 4 0.0898 0.3316 0.1499 1
P P3 4 0.1340 0.0767 0.6572 1
P P4 4 0.3770 0.4207 0.3156 1
P P5 4 0.4073 0.1752 0.8919 1
O O6 4 0.0073 0.1220 0.7378 1
O O7 4 0.0431 0.3702 0.3266 1
O O8 4 0.1242 0.0313 0.1566 1
O O9 4 0.1336 0.1258 0.4829 1
O O10 4 0.1346 0.2266 0.1830 1
O O11 4 0.2380 0.3899 0.1625 1
O O12 4 0.2776 0.1019 0.8014 1
O O13 4 0.3731 0.2716 0.8016 1
O O14 4 0.3737 0.3693 0.4861 1
O O15 4 0.3826 0.4721 0.8183 1
O O16 4 0.4314 0.1646 0.0875 1
O O17 4 0.4814 0.1421 0.4843 1
] | 3.364 | 0.021 | 0.5756 | 0.0275 |
MP | Co2(CO3)3 | data_[Co4C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4466]
_cell_length_b [7.6213]
_cell_length_c [7.6447]
_cell_angle_alpha [108.9658]
_cell_angle_beta [108.4386]
_cell_angle_gamma [109.3846]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co2(CO3)3]
_chemical_formula_sum '[Co4 C6 O18]'
_cell_volume [340.4977]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0518 0.5500 0.1688 1
Co Co1 1 0.1607 0.0394 0.5443 1
Co Co2 1 0.4454 0.4422 0.4766 1
Co Co3 1 0.5462 0.1654 0.0443 1
C C4 1 0.1693 0.2497 0.9360 1
C C5 1 0.2488 0.9396 0.1670 1
C C6 1 0.4014 0.8081 0.5899 1
C C7 1 0.6012 0.4068 0.8067 1
C C8 1 0.7982 0.5809 0.4025 1
C C9 1 0.9448 0.1686 0.2525 1
O O10 1 0.0696 0.3594 0.9505 1
O O11 1 0.0716 0.7648 0.0867 1
O O12 1 0.0779 0.0755 0.7603 1
O O13 1 0.1127 0.3477 0.3152 1
O O14 1 0.3087 0.0985 0.3436 1
O O15 1 0.3431 0.7547 0.3933 1
O O16 1 0.3499 0.3047 0.0877 1
O O17 1 0.3567 0.9455 0.0654 1
O O18 1 0.3935 0.3469 0.7258 1
O O19 1 0.3958 0.9765 0.7039 1
O O20 1 0.4614 0.7036 0.6714 1
O O21 1 0.6889 0.6550 0.4689 1
O O22 1 0.6982 0.4790 0.7152 1
O O23 1 0.7002 0.3959 0.9732 1
O O24 1 0.7451 0.3826 0.3396 1
O O25 1 0.7745 0.0891 0.0776 1
O O26 1 0.9464 0.0692 0.3601 1
O O27 1 0.9667 0.7008 0.3955 1
] | 0.85 | 0.124 | 0.2862 | 0.1093 |
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