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 | Li4Fe(OF)2 | data_[Li8Fe2O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9781]
_cell_length_b [3.6607]
_cell_length_c [6.5739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Fe(OF)2]
_chemical_formula_sum '[Li8 Fe2 O4 F4]'
_cell_volume [190.5579]
_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 0.1409 0.0000 0.0285 1
Li Li1 4 0.1653 0.5000 0.3505 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
O O3 4 0.0876 0.0000 0.3096 1
F F4 4 0.2448 0.5000 0.1485 1
] | 3.006 | 0.094 | 0.5487 | 0.0886 |
MP | NbO2 | data_[Nb16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [9.8002]
_cell_length_b [9.8002]
_cell_length_c [6.0883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NbO2]
_chemical_formula_sum '[Nb16 O32]'
_cell_volume [584.7420]
_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
[
Nb Nb0 16 0.0135 0.2428 0.8486 1
O O1 16 0.1042 0.3480 0.1341 1
O O2 16 0.1069 0.3649 0.6097 1
] | 0.282 | 0.0 | 0.1386 | 0.0 |
MP | Li4Ti2V3(Fe2O9)2 | data_[Li8Ti4V6Fe8O36]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.1324]
_cell_length_b [25.5666]
_cell_length_c [2.9650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti2V3(Fe2O9)2]
_chemical_formula_sum '[Li8 Ti4 V6 Fe8 O36]'
_cell_volume [692.2828]
_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 0.1941 0.6852 0.5000 1
Li Li1 4 0.1962 0.4906 0.5000 1
Ti Ti2 4 0.0040 0.4003 0.5000 1
V V3 4 0.1499 0.3091 0.0000 1
V V4 2 0.0000 0.0000 0.5000 1
Fe Fe5 4 0.0075 0.8046 0.5000 1
Fe Fe6 4 0.1477 0.0875 0.0000 1
O O7 4 0.0026 0.0742 0.5000 1
O O8 4 0.0442 0.6568 0.0000 1
O O9 4 0.0584 0.4435 0.0000 1
O O10 4 0.0890 0.2628 0.5000 1
O O11 4 0.1180 0.1662 0.0000 1
O O12 4 0.1495 0.0047 0.0000 1
O O13 4 0.1509 0.7897 0.0000 1
O O14 4 0.1845 0.3587 0.5000 1
O O15 4 0.2020 0.5859 0.5000 1
] | 1.592 | 0.101 | 0.406 | 0.0936 |
MP | Li2Fe4OF8 | data_[Li4Fe8O2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5576]
_cell_length_b [8.0394]
_cell_length_c [9.1438]
_cell_angle_alpha [67.3431]
_cell_angle_beta [70.1569]
_cell_angle_gamma [74.1261]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe4OF8]
_chemical_formula_sum '[Li4 Fe8 O2 F16]'
_cell_volume [412.7408]
_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 0.2629 0.2585 0.6607 1
Li Li1 2 0.4018 0.7148 0.0633 1
Fe Fe2 2 0.0683 0.1120 0.0827 1
Fe Fe3 2 0.1373 0.8812 0.4121 1
Fe Fe4 2 0.1506 0.3534 0.2598 1
Fe Fe5 2 0.3073 0.6723 0.7224 1
O O6 2 0.0356 0.8589 0.6725 1
F F7 2 0.1178 0.2650 0.5086 1
F F8 2 0.1530 0.4767 0.7201 1
F F9 2 0.1578 0.0685 0.8566 1
F F10 2 0.2053 0.6860 0.9616 1
F F11 2 0.2879 0.8847 0.1733 1
F F12 2 0.2997 0.2728 0.0567 1
F F13 2 0.4111 0.4752 0.2216 1
F F14 2 0.4324 0.7641 0.4634 1
] | 2.62 | 0.079 | 0.5164 | 0.0775 |
MP | Ba3(PSe4)2 | data_[Ba12P8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.3386]
_cell_length_b [6.9925]
_cell_length_c [12.4326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3(PSe4)2]
_chemical_formula_sum '[Ba12 P8 Se32]'
_cell_volume [1594.2580]
_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 0.0775 0.5073 0.1501 1
Ba Ba1 4 0.2534 0.5649 0.4728 1
Ba Ba2 4 0.4235 0.0156 0.3268 1
P P3 4 0.1393 0.0439 0.3340 1
P P4 4 0.3611 0.5203 0.1676 1
Se Se5 4 0.0709 0.2184 0.8982 1
Se Se6 4 0.0909 0.7300 0.8948 1
Se Se7 4 0.1236 0.0446 0.1559 1
Se Se8 4 0.2488 0.0827 0.4094 1
Se Se9 4 0.2514 0.6427 0.2004 1
Se Se10 4 0.3779 0.2356 0.0916 1
Se Se11 4 0.4193 0.5091 0.3254 1
Se Se12 4 0.4196 0.7336 0.0657 1
] | 1.128 | 0.014 | 0.3372 | 0.0199 |
MP | TmClO | data_[Tm2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.7068]
_cell_length_b [4.1545]
_cell_length_c [9.2006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TmClO]
_chemical_formula_sum '[Tm2 Cl2 O2]'
_cell_volume [141.6907]
_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
[
Tm Tm0 2 0.0000 0.5000 0.8880 1
Cl Cl1 2 0.0000 0.0000 0.3170 1
O O2 2 0.0000 0.0000 0.9694 1
] | 5.298 | 0.035 | 0.6877 | 0.0411 |
MP | NaTi(SiO3)2 | data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3146]
_cell_length_b [6.6508]
_cell_length_c [6.6544]
_cell_angle_alpha [83.5469]
_cell_angle_beta [77.8989]
_cell_angle_gamma [77.9594]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [224.3436]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2471 0.1948 0.2997 1
Ti Ti1 2 0.2508 0.5894 0.9115 1
Si Si2 2 0.2414 0.1148 0.7988 1
Si Si3 2 0.2586 0.6993 0.3862 1
O O4 2 0.0158 0.1418 0.6545 1
O O5 2 0.1505 0.2946 0.9642 1
O O6 2 0.1956 0.6080 0.6223 1
O O7 2 0.3057 0.8793 0.8924 1
O O8 2 0.3478 0.5340 0.2065 1
O O9 2 0.4845 0.8433 0.3590 1
] | 0.144 | 0.013 | 0.0848 | 0.0188 |
MP | ErZnCuP2 | data_[Er1Zn1Cu1P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9655]
_cell_length_b [3.9655]
_cell_length_c [6.4953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ErZnCuP2]
_chemical_formula_sum '[Er1 Zn1 Cu1 P2]'
_cell_volume [88.4542]
_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
[
Er Er0 1 0.0000 0.0000 0.9844 1
Zn Zn1 1 0.3333 0.6667 0.3755 1
Cu Cu2 1 0.6667 0.3333 0.6387 1
P P3 1 0.3333 0.6667 0.7486 1
P P4 1 0.6667 0.3333 0.2527 1
] | 0.1 | 0.0 | 0.0644 | 0.0 |
MP | TiO2 | data_[Ti8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [6.2715]
_cell_length_b [11.5397]
_cell_length_c [10.4635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti8 O16]'
_cell_volume [757.2599]
_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
[
Ti Ti0 4 0.0000 0.2458 0.9995 1
Ti Ti1 4 0.2463 0.5000 0.9427 1
O O2 8 0.2453 0.3642 0.0382 1
O O3 4 0.0000 0.2437 0.8440 1
O O4 2 0.0000 0.0000 0.8605 1
O O5 2 0.0000 0.5000 0.8526 1
] | 2.833 | 0.312 | 0.5347 | 0.2146 |
MP | SrLu2O4 | data_[Sr8Lu16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.6367]
_cell_length_b [9.6367]
_cell_length_c [9.6367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrLu2O4]
_chemical_formula_sum '[Sr8 Lu16 O32]'
_cell_volume [894.9166]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.0000 1
Lu Lu1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1067 0.1067 0.3933 1
] | 3.555 | 0.042 | 0.589 | 0.0474 |
MP | EuDyTi2O7 | data_[Eu4Dy4Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2240]
_cell_length_b [7.2670]
_cell_length_c [10.2593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [EuDyTi2O7]
_chemical_formula_sum '[Eu4 Dy4 Ti8 O28]'
_cell_volume [538.5795]
_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
[
Eu Eu0 4 0.2500 0.2500 0.7500 1
Dy Dy1 4 0.0000 0.0000 0.0000 1
Ti Ti2 4 0.0000 0.0000 0.5000 1
Ti Ti3 4 0.2500 0.2500 0.2500 1
O O4 16 0.2042 0.4510 0.3764 1
O O5 4 0.0000 0.2500 0.1712 1
O O6 4 0.0000 0.2500 0.5762 1
O O7 4 0.0000 0.2500 0.8808 1
] | 0.001 | 0.049 | 0.0017 | 0.0535 |
MP | NaNO3 | data_[Na3N3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.1304]
_cell_length_b [5.1304]
_cell_length_c [8.7465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [NaNO3]
_chemical_formula_sum '[Na3 N3 O9]'
_cell_volume [199.3740]
_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
[
Na Na0 3 0.0000 0.0000 0.0000 1
N N1 3 0.0000 0.0000 0.5000 1
O O2 9 0.0000 0.2471 0.5000 1
] | 2.858 | 0.018 | 0.5368 | 0.0243 |
MP | Zr2Ti3(PbO3)5 | data_[Zr4Ti6Pb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0380]
_cell_length_b [6.2299]
_cell_length_c [25.6573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr2Ti3(PbO3)5]
_chemical_formula_sum '[Zr4 Ti6 Pb10 O30]'
_cell_volume [1577.9269]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.3373 0.0000 0.6222 1
Zr Zr1 2 0.4398 0.5000 0.4159 1
Ti Ti2 2 0.0351 0.5000 0.2157 1
Ti Ti3 2 0.1305 0.0000 0.0189 1
Ti Ti4 2 0.2320 0.5000 0.8231 1
Pb Pb5 2 0.0423 0.0000 0.8649 1
Pb Pb6 2 0.1406 0.5000 0.6703 1
Pb Pb7 2 0.2427 0.0000 0.4634 1
Pb Pb8 2 0.3447 0.5000 0.2565 1
Pb Pb9 2 0.4422 0.0000 0.0616 1
O O10 4 0.0731 0.2397 0.0443 1
O O11 4 0.1731 0.2594 0.8475 1
O O12 4 0.2669 0.2533 0.6494 1
O O13 4 0.3709 0.2478 0.4443 1
O O14 4 0.4784 0.2393 0.2417 1
O O15 2 0.0202 0.5000 0.1459 1
O O16 2 0.1210 0.0000 0.9492 1
O O17 2 0.2244 0.5000 0.7537 1
O O18 2 0.3217 0.0000 0.5467 1
O O19 2 0.4198 0.5000 0.3402 1
] | 2.64 | 0.497 | 0.5182 | 0.2946 |
MP | ZrCrCuS4 | data_[Zr4Cr4Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.5577]
_cell_length_b [12.8074]
_cell_length_c [11.1635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ZrCrCuS4]
_chemical_formula_sum '[Zr4 Cr4 Cu4 S16]'
_cell_volume [508.6682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.5000 0.1327 0.9403 1
Zr Zr1 2 0.5000 0.3387 0.4106 1
Cr Cr2 2 0.0000 0.1575 0.5862 1
Cr Cr3 2 0.0000 0.3631 0.0560 1
Cu Cu4 2 0.0000 0.4049 0.7478 1
Cu Cu5 2 0.5000 0.0921 0.2537 1
S S6 2 0.0000 0.0735 0.7853 1
S S7 2 0.0000 0.1806 0.0994 1
S S8 2 0.0000 0.1962 0.3751 1
S S9 2 0.0000 0.4662 0.4697 1
S S10 2 0.5000 0.0426 0.5416 1
S S11 2 0.5000 0.2814 0.6327 1
S S12 2 0.5000 0.3305 0.9082 1
S S13 2 0.5000 0.4146 0.1933 1
] | 0.452 | 0.235 | 0.1918 | 0.1754 |
MP | AlCuTe2 | data_[Al4Cu4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.0846]
_cell_length_b [6.0846]
_cell_length_c [12.0925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AlCuTe2]
_chemical_formula_sum '[Al4 Cu4 Te8]'
_cell_volume [447.6994]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Te Te2 8 0.2412 0.2500 0.1250 1
] | 1.019 | 0.0 | 0.3183 | 0.0 |
MP | Li4Fe7(PO4)6 | data_[Li8Fe14P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8432]
_cell_length_b [14.2777]
_cell_length_c [6.5704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Fe7(PO4)6]
_chemical_formula_sum '[Li8 Fe14 P12 O48]'
_cell_volume [978.0103]
_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 0.4462 0.1154 0.5031 1
Li Li1 2 0.0029 0.0000 0.5026 1
Li Li2 2 0.1300 0.5000 0.4189 1
Fe Fe3 4 0.1773 0.1797 0.8189 1
Fe Fe4 4 0.3146 0.3226 0.1773 1
Fe Fe5 4 0.4956 0.1686 0.9978 1
Fe Fe6 2 0.4983 0.5000 0.0021 1
P P7 4 0.0893 0.1875 0.3012 1
P P8 4 0.3977 0.3178 0.6955 1
P P9 2 0.1701 0.5000 0.9058 1
P P10 2 0.3231 0.0000 0.0838 1
O O11 4 0.0003 0.1021 0.7596 1
O O12 4 0.1557 0.4128 0.0452 1
O O13 4 0.1612 0.2119 0.1304 1
O O14 4 0.1852 0.1687 0.5149 1
O O15 4 0.3066 0.3446 0.4810 1
O O16 4 0.3232 0.2956 0.8630 1
O O17 4 0.3341 0.0893 0.9500 1
O O18 4 0.4820 0.2268 0.7006 1
O O19 4 0.4951 0.2263 0.2887 1
O O20 4 0.4957 0.3982 0.2442 1
O O21 2 0.0644 0.5000 0.6923 1
O O22 2 0.1936 0.0000 0.1302 1
O O23 2 0.3027 0.5000 0.8707 1
O O24 2 0.4361 0.0000 0.2899 1
] | 3.213 | 0.062 | 0.5646 | 0.0643 |
MP | CaPHO4 | data_[Ca8P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
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 [10.1941]
_cell_length_b [6.9588]
_cell_length_c [11.2391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaPHO4]
_chemical_formula_sum '[Ca8 P8 H8 O32]'
_cell_volume [688.5555]
_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 4 0.0398 0.5125 0.7473 1
Ca Ca1 4 0.3023 0.6895 0.5657 1
P P2 4 0.1041 0.2497 0.0610 1
P P3 4 0.3304 0.0087 0.7991 1
H H4 4 0.3545 0.0805 0.4166 1
H H5 4 0.3580 0.6340 0.8693 1
O O6 4 0.0225 0.7299 0.9007 1
O O7 4 0.0453 0.2234 0.4072 1
O O8 4 0.1830 0.0568 0.1198 1
O O9 4 0.2224 0.5234 0.3556 1
O O10 4 0.2236 0.0761 0.6354 1
O O11 4 0.3135 0.5493 0.9129 1
O O12 4 0.3941 0.6825 0.2830 1
O O13 4 0.4454 0.1672 0.8748 1
] | 5.052 | 0.019 | 0.6757 | 0.0254 |
MP | Li2VF6 | data_[Li12V6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5374]
_cell_length_b [8.5898]
_cell_length_c [10.2353]
_cell_angle_alpha [85.8778]
_cell_angle_beta [85.2058]
_cell_angle_gamma [61.4075]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VF6]
_chemical_formula_sum '[Li12 V6 F36]'
_cell_volume [656.3185]
_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 1 0.0014 0.2825 0.7245 1
Li Li1 1 0.1249 0.5420 0.5465 1
Li Li2 1 0.2832 0.0023 0.2203 1
Li Li3 1 0.3264 0.6396 0.0304 1
Li Li4 1 0.3793 0.6635 0.4740 1
Li Li5 1 0.5278 0.1185 0.0486 1
Li Li6 1 0.6487 0.9482 0.4365 1
Li Li7 1 0.6780 0.3718 0.9639 1
Li Li8 1 0.6986 0.0077 0.7714 1
Li Li9 1 0.8022 0.1956 0.2546 1
Li Li10 1 0.8676 0.4521 0.4545 1
Li Li11 1 0.9507 0.6435 0.9348 1
V V12 1 0.0087 0.9946 0.5044 1
V V13 1 0.3321 0.3387 0.2937 1
V V14 1 0.3356 0.3395 0.7903 1
V V15 1 0.6535 0.6748 0.7087 1
V V16 1 0.6696 0.6616 0.2044 1
V V17 1 0.9996 0.0000 0.0009 1
F F18 1 0.0647 0.0777 0.8458 1
F F19 1 0.0683 0.0710 0.3381 1
F F20 1 0.0873 0.7625 0.9475 1
F F21 1 0.0904 0.7611 0.4480 1
F F22 1 0.1092 0.4193 0.3923 1
F F23 1 0.1196 0.4152 0.8872 1
F F24 1 0.2263 0.9130 0.0707 1
F F25 1 0.2275 0.2734 0.6669 1
F F26 1 0.2387 0.9104 0.5508 1
F F27 1 0.2522 0.5554 0.6921 1
F F28 1 0.2561 0.5414 0.1921 1
F F29 1 0.2748 0.2266 0.1646 1
F F30 1 0.3974 0.4368 0.4252 1
F F31 1 0.4197 0.1197 0.3819 1
F F32 1 0.4288 0.4156 0.9283 1
F F33 1 0.4308 0.1167 0.8844 1
F F34 1 0.4469 0.7511 0.3002 1
F F35 1 0.4505 0.7378 0.8020 1
F F36 1 0.5514 0.2491 0.6993 1
F F37 1 0.5629 0.2467 0.1969 1
F F38 1 0.5741 0.5791 0.0775 1
F F39 1 0.5765 0.8898 0.1227 1
F F40 1 0.5910 0.5864 0.5693 1
F F41 1 0.6007 0.8861 0.6122 1
F F42 1 0.7522 0.4397 0.2998 1
F F43 1 0.7528 0.7633 0.8287 1
F F44 1 0.7531 0.7315 0.3430 1
F F45 1 0.7597 0.4469 0.8039 1
F F46 1 0.7631 0.0811 0.9339 1
F F47 1 0.7820 0.0742 0.4281 1
F F48 1 0.8755 0.5939 0.1050 1
F F49 1 0.8870 0.5711 0.6154 1
F F50 1 0.8974 0.2338 0.0658 1
F F51 1 0.9136 0.9455 0.1552 1
F F52 1 0.9145 0.9413 0.6576 1
F F53 1 0.9348 0.2283 0.5636 1
] | 1.911 | 0.02 | 0.4451 | 0.0264 |
MP | CuO | data_[Cu8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4615]
_cell_length_b [2.8300]
_cell_length_c [12.3315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuO]
_chemical_formula_sum '[Cu8 O8]'
_cell_volume [225.4988]
_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
[
Cu Cu0 4 0.1076 0.2500 0.7458 1
Cu Cu1 4 0.1512 0.2500 0.4015 1
O O2 4 0.0439 0.2500 0.6017 1
O O3 4 0.1582 0.2500 0.8907 1
] | 0.022 | 0.153 | 0.0198 | 0.128 |
MP | Cu2SO4 | data_[Cu16S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [4.6060]
_cell_length_b [10.8710]
_cell_length_c [15.0136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cu2SO4]
_chemical_formula_sum '[Cu16 S8 O32]'
_cell_volume [751.7523]
_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
[
Cu Cu0 16 0.0000 0.0000 0.1983 1
S S1 8 0.0000 0.0000 0.5000 1
O O2 32 0.0652 0.1717 0.8091 1
] | 1.436 | 0.024 | 0.3847 | 0.0305 |
MP | VOF | data_[V8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.7485]
_cell_length_b [3.1046]
_cell_length_c [18.8964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V8 O8 F8]'
_cell_volume [278.5695]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0344 0.0000 0.3748 1
V V1 2 0.0373 0.0000 0.1248 1
V V2 2 0.4099 0.5000 0.7495 1
V V3 1 0.5000 0.5000 0.0000 1
V V4 1 0.5000 0.5000 0.5000 1
O O5 2 0.1560 0.5000 0.8264 1
O O6 2 0.2215 0.5000 0.0751 1
O O7 2 0.2520 0.0000 0.6984 1
O O8 2 0.3144 0.0000 0.4496 1
F F9 2 0.1737 0.5000 0.5761 1
F F10 2 0.2372 0.5000 0.3239 1
F F11 2 0.2910 0.0000 0.9515 1
F F12 2 0.3461 0.0000 0.2042 1
] | 0.963 | 0.051 | 0.3081 | 0.0552 |
MP | W(BrO)2 | data_[W2Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.7013]
_cell_length_b [9.0066]
_cell_length_c [3.8515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [W(BrO)2]
_chemical_formula_sum '[W2 Br4 O4]'
_cell_volume [267.1501]
_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
[
W W0 2 0.2500 0.0000 0.9934 1
Br Br1 4 0.2500 0.2776 0.0028 1
O O2 2 0.0000 0.0000 0.0000 1
O O3 2 0.2500 0.0000 0.4989 1
] | 0.758 | 0.064 | 0.2671 | 0.0659 |
MP | Ga2CuSe3O10 | data_[Ga8Cu4Se12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [6.6938]
_cell_length_b [9.9297]
_cell_length_c [13.2925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Ga2CuSe3O10]
_chemical_formula_sum '[Ga8 Cu4 Se12 O40]'
_cell_volume [883.5178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0035 0.6270 1
Ga Ga1 4 0.2500 0.2138 0.2500 1
Cu Cu2 4 0.2500 0.3385 0.7500 1
Se Se3 4 0.0000 0.0845 0.8677 1
Se Se4 4 0.0000 0.3061 0.5321 1
Se Se5 4 0.0000 0.4411 0.1207 1
O O6 8 0.1974 0.0286 0.1314 1
O O7 8 0.2024 0.3367 0.1409 1
O O8 8 0.2090 0.3284 0.6062 1
O O9 4 0.0000 0.1269 0.5163 1
O O10 4 0.0000 0.1402 0.7415 1
O O11 4 0.0000 0.1578 0.2960 1
O O12 4 0.0000 0.4570 0.7714 1
] | 0.199 | 0.012 | 0.1078 | 0.0176 |
MP | Li4Cr3Co2Sn3O16 | data_[Li4Cr3Co2Sn3O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0759]
_cell_length_b [6.1006]
_cell_length_c [9.6557]
_cell_angle_alpha [89.7699]
_cell_angle_beta [89.2238]
_cell_angle_gamma [60.1826]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Cr3Co2Sn3O16]
_chemical_formula_sum '[Li4 Cr3 Co2 Sn3 O16]'
_cell_volume [310.4909]
_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 0.3357 0.3279 0.6012 1
Li Li1 1 0.6692 0.6566 0.1087 1
Li Li2 1 0.9846 0.0300 0.0076 1
Li Li3 1 0.9860 0.0226 0.5000 1
Cr Cr4 1 0.1731 0.1624 0.2886 1
Cr Cr5 1 0.6569 0.1710 0.2838 1
Cr Cr6 1 0.8305 0.3385 0.7861 1
Co Co7 1 0.3360 0.3236 0.0140 1
Co Co8 1 0.6793 0.6643 0.5101 1
Sn Sn9 1 0.1689 0.6603 0.2856 1
Sn Sn10 1 0.3381 0.8301 0.7874 1
Sn Sn11 1 0.8336 0.8283 0.7872 1
O O12 1 0.0482 0.4594 0.1567 1
O O13 1 0.1577 0.6818 0.9081 1
O O14 1 0.1615 0.1682 0.9014 1
O O15 1 0.3196 0.8533 0.3991 1
O O16 1 0.3335 0.3255 0.3957 1
O O17 1 0.4720 0.0363 0.1738 1
O O18 1 0.4884 0.4662 0.1562 1
O O19 1 0.5227 0.9593 0.6537 1
O O20 1 0.5296 0.5135 0.6552 1
O O21 1 0.6678 0.1670 0.9032 1
O O22 1 0.6701 0.6562 0.9023 1
O O23 1 0.8296 0.8406 0.4044 1
O O24 1 0.8466 0.3310 0.3878 1
O O25 1 0.9660 0.5097 0.6585 1
O O26 1 0.9969 0.0093 0.6848 1
O O27 1 0.9977 0.0072 0.1908 1
] | 0.229 | 0.107 | 0.1194 | 0.0978 |
MP | AgPb2Br5 | data_[Ag4Pb8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8668]
_cell_length_b [7.1847]
_cell_length_c [8.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgPb2Br5]
_chemical_formula_sum '[Ag4 Pb8 Br20]'
_cell_volume [975.4373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2500 0.2500 0.5000 1
Pb Pb1 8 0.1037 0.2325 0.0637 1
Br Br2 8 0.0877 0.3837 0.4206 1
Br Br3 8 0.2207 0.0849 0.8197 1
Br Br4 4 0.0000 0.0740 0.7500 1
] | 1.934 | 0.036 | 0.4478 | 0.042 |
MP | NaNdF4 | data_[Na3Nd3F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [6.2172]
_cell_length_b [6.2172]
_cell_length_c [7.4302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [NaNdF4]
_chemical_formula_sum '[Na3 Nd3 F12]'
_cell_volume [248.7293]
_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
[
Na Na0 2 0.0000 0.0000 0.2937 1
Na Na1 1 0.3333 0.6667 0.5000 1
Nd Nd2 2 0.6667 0.3333 0.7462 1
Nd Nd3 1 0.3333 0.6667 0.0000 1
F F4 6 0.0745 0.6828 0.2377 1
F F5 3 0.3831 0.1038 0.5000 1
F F6 3 0.3990 0.0865 0.0000 1
] | 7.315 | 0.023 | 0.7695 | 0.0295 |
MP | Rb2CdSi5O12 | data_[Rb16Cd8Si40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.6221]
_cell_length_b [13.8926]
_cell_length_c [14.1255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2CdSi5O12]
_chemical_formula_sum '[Rb16 Cd8 Si40 O96]'
_cell_volume [2673.1880]
_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 0.1249 0.1279 0.1452 1
Rb Rb1 8 0.1338 0.6225 0.8786 1
Cd Cd2 8 0.1129 0.1621 0.4393 1
Si Si3 8 0.0804 0.1127 0.8696 1
Si Si4 8 0.0979 0.6281 0.1899 1
Si Si5 8 0.1350 0.6758 0.5970 1
Si Si6 8 0.1575 0.0869 0.6604 1
Si Si7 8 0.1580 0.5942 0.3939 1
O O8 8 0.0178 0.1176 0.3226 1
O O9 8 0.0376 0.6349 0.6511 1
O O10 8 0.0797 0.1326 0.5886 1
O O11 8 0.0811 0.5025 0.3988 1
O O12 8 0.1266 0.6673 0.4821 1
O O13 8 0.1270 0.6593 0.3000 1
O O14 8 0.1285 0.1801 0.9489 1
O O15 8 0.1386 0.1266 0.7687 1
O O16 8 0.1499 0.7099 0.1203 1
O O17 8 0.1618 0.5315 0.1628 1
O O18 8 0.2266 0.6145 0.6382 1
O O19 8 0.2297 0.0621 0.3964 1
] | 4.109 | 0.0 | 0.6244 | 0.0 |
MP | Ca(BH4)2 | data_[Ca2B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [6.9926]
_cell_length_b [6.9926]
_cell_length_c [4.3505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Ca(BH4)2]
_chemical_formula_sum '[Ca2 B4 H16]'
_cell_volume [212.7255]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.7529 1
B B1 4 0.2001 0.3149 0.2528 1
H H2 4 0.1251 0.2376 0.0311 1
H H3 4 0.1380 0.2383 0.4851 1
H H4 4 0.1708 0.4884 0.2546 1
H H5 4 0.3024 0.6255 0.7600 1
] | 5.093 | 0.011 | 0.6778 | 0.0164 |
MP | Ge3N4 | data_[Ge24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.3116]
_cell_length_b [8.3116]
_cell_length_c [8.3116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ge3N4]
_chemical_formula_sum '[Ge24 N32]'
_cell_volume [574.1977]
_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
[
Ge Ge0 16 0.1250 0.1250 0.6250 1
Ge Ge1 8 0.0000 0.0000 0.0000 1
N N2 32 0.1168 0.1168 0.3832 1
] | 1.915 | 0.109 | 0.4456 | 0.0992 |
MP | Rb4Te8O23 | data_[Rb16Te32O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.2977]
_cell_length_b [7.4278]
_cell_length_c [14.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb4Te8O23]
_chemical_formula_sum '[Rb16 Te32 O92]'
_cell_volume [2249.8678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0629 0.7500 0.7571 1
Rb Rb1 4 0.0716 0.7500 0.2508 1
Rb Rb2 4 0.1748 0.7500 0.5028 1
Rb Rb3 4 0.1866 0.7500 0.0058 1
Te Te4 8 0.2439 0.5010 0.7613 1
Te Te5 4 0.0000 0.0000 0.0000 1
Te Te6 4 0.0000 0.0000 0.5000 1
Te Te7 4 0.1079 0.2500 0.8726 1
Te Te8 4 0.1226 0.2500 0.6283 1
Te Te9 4 0.1284 0.2500 0.3819 1
Te Te10 4 0.1355 0.2500 0.1233 1
O O11 8 0.0322 0.0638 0.8805 1
O O12 8 0.0587 0.0618 0.6042 1
O O13 8 0.0736 0.5163 0.4227 1
O O14 8 0.0870 0.0488 0.0485 1
O O15 8 0.1694 0.0170 0.8394 1
O O16 8 0.1839 0.0087 0.1797 1
O O17 8 0.1869 0.0604 0.6548 1
O O18 8 0.2013 0.0664 0.3647 1
O O19 4 0.0113 0.7500 0.5433 1
O O20 4 0.0315 0.7500 0.9739 1
O O21 4 0.0805 0.2500 0.2226 1
O O22 4 0.0811 0.2500 0.7476 1
O O23 4 0.1610 0.2500 0.5083 1
O O24 4 0.2177 0.7500 0.7291 1
O O25 4 0.2309 0.7500 0.2910 1
] | 1.295 | 0.002 | 0.364 | 0.0042 |
MP | Y12Si5S28 | data_[Y12Si5S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8259]
_cell_length_b [11.3594]
_cell_length_c [11.3672]
_cell_angle_alpha [60.5816]
_cell_angle_beta [64.4059]
_cell_angle_gamma [64.3817]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y12Si5S28]
_chemical_formula_sum '[Y12 Si5 S28]'
_cell_volume [956.7792]
_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
[
Y Y0 1 0.1296 0.2340 0.0029 1
Y Y1 1 0.1314 0.7488 0.4683 1
Y Y2 1 0.2193 0.4667 0.1846 1
Y Y3 1 0.2328 0.9308 0.7015 1
Y Y4 1 0.3445 0.8070 0.0665 1
Y Y5 1 0.3668 0.3166 0.5452 1
Y Y6 1 0.6347 0.1847 0.9515 1
Y Y7 1 0.6497 0.7044 0.4240 1
Y Y8 1 0.7738 0.5707 0.7966 1
Y Y9 1 0.7799 0.0411 0.3043 1
Y Y10 1 0.8620 0.2718 0.5017 1
Y Y11 1 0.8720 0.7614 0.0198 1
Si Si12 1 0.0012 0.2260 0.7740 1
Si Si13 1 0.3336 0.5816 0.7445 1
Si Si14 1 0.3342 0.0873 0.2517 1
Si Si15 1 0.6663 0.0049 0.6627 1
Si Si16 1 0.6669 0.5050 0.1603 1
S S17 1 0.0890 0.4072 0.7320 1
S S18 1 0.0945 0.9504 0.2161 1
S S19 1 0.1039 0.7252 0.7389 1
S S20 1 0.1080 0.2383 0.2529 1
S S21 1 0.1386 0.2232 0.5509 1
S S22 1 0.1660 0.7367 0.9979 1
S S23 1 0.2363 0.0742 0.8401 1
S S24 1 0.2582 0.5638 0.3377 1
S S25 1 0.3327 0.9014 0.4336 1
S S26 1 0.3334 0.3992 0.9320 1
S S27 1 0.4125 0.0462 0.0637 1
S S28 1 0.4214 0.5442 0.5553 1
S S29 1 0.4702 0.2092 0.2220 1
S S30 1 0.4870 0.6922 0.7077 1
S S31 1 0.5204 0.0366 0.5481 1
S S32 1 0.5266 0.5369 0.0412 1
S S33 1 0.5801 0.6926 0.2016 1
S S34 1 0.5822 0.1950 0.7009 1
S S35 1 0.6595 0.8275 0.8539 1
S S36 1 0.6743 0.3127 0.3387 1
S S37 1 0.7364 0.9168 0.1808 1
S S38 1 0.7746 0.3816 0.7073 1
S S39 1 0.8391 0.7425 0.5160 1
S S40 1 0.8503 0.2352 0.0012 1
S S41 1 0.8947 0.0080 0.5186 1
S S42 1 0.8956 0.5078 0.0136 1
S S43 1 0.9016 0.5335 0.3064 1
S S44 1 0.9138 0.0416 0.8081 1
] | 1.747 | 0.023 | 0.4257 | 0.0295 |
MP | Fe3O4 | data_[Fe12O16]
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
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [2.9586]
_cell_length_b [9.8015]
_cell_length_c [10.0017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Fe3O4]
_chemical_formula_sum '[Fe12 O16]'
_cell_volume [290.0410]
_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 8 0.2438 0.1178 0.0754 1
Fe Fe1 4 0.2677 0.6326 0.7500 1
O O2 8 0.2525 0.0210 0.6124 1
O O3 4 0.2310 0.2111 0.2500 1
O O4 4 0.2572 0.7500 0.0000 1
] | 0.777 | 0.106 | 0.2711 | 0.0971 |
MP | Ca2Co2O5 | data_[Ca16Co16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [14.7748]
_cell_length_b [5.3666]
_cell_length_c [11.1460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ca2Co2O5]
_chemical_formula_sum '[Ca16 Co16 O40]'
_cell_volume [883.7623]
_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 4 0.1099 0.4858 0.9893 1
Ca Ca1 4 0.1101 0.0164 0.7630 1
Ca Ca2 4 0.3949 0.0132 0.7608 1
Ca Ca3 4 0.3949 0.4874 0.9893 1
Co Co4 4 0.2526 0.0456 0.5310 1
Co Co5 4 0.2540 0.4474 0.2170 1
Co Co6 2 0.0000 0.0000 0.0000 1
Co Co7 2 0.0000 0.4939 0.2500 1
Co Co8 2 0.5000 0.0000 0.0000 1
Co Co9 2 0.5000 0.4942 0.2500 1
O O10 4 0.0109 0.2467 0.1307 1
O O11 4 0.0155 0.2605 0.6283 1
O O12 4 0.1418 0.0244 0.9692 1
O O13 4 0.1458 0.4842 0.7851 1
O O14 4 0.2516 0.0867 0.1928 1
O O15 4 0.2518 0.4086 0.5581 1
O O16 4 0.3634 0.0237 0.9692 1
O O17 4 0.3665 0.4960 0.7792 1
O O18 4 0.4832 0.2550 0.6219 1
O O19 4 0.4863 0.2395 0.1265 1
] | 0.061 | 0.025 | 0.044 | 0.0315 |
MP | NiAg2Sn3S8 | data_[Ni1Ag2Sn3S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1198]
_cell_length_b [7.7461]
_cell_length_c [7.9569]
_cell_angle_alpha [94.2147]
_cell_angle_beta [109.8786]
_cell_angle_gamma [116.5992]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiAg2Sn3S8]
_chemical_formula_sum '[Ni1 Ag2 Sn3 S8]'
_cell_volume [355.4549]
_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
[
Ni Ni0 1 0.5000 0.0000 0.0000 1
Ag Ag1 1 0.0000 0.5000 0.0000 1
Ag Ag2 1 0.5000 0.0000 0.5000 1
Sn Sn3 2 0.2562 0.4504 0.5843 1
Sn Sn4 1 0.0000 0.0000 0.0000 1
S S5 2 0.1443 0.6521 0.3674 1
S S6 2 0.2681 0.1852 0.3202 1
S S7 2 0.3077 0.1310 0.8468 1
S S8 2 0.3636 0.6802 0.9442 1
] | 0.303 | 0.222 | 0.1458 | 0.1684 |
MP | CsNaB4H12O13 | data_[Cs4Na4B16H48O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
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 [P2_1/c]
_cell_length_a [8.2507]
_cell_length_b [11.5451]
_cell_length_c [13.2561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsNaB4H12O13]
_chemical_formula_sum '[Cs4 Na4 B16 H48 O52]'
_cell_volume [1261.5877]
_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 0.0418 0.6105 0.6317 1
Na Na1 4 0.1383 0.5883 0.9629 1
B B2 4 0.3564 0.2034 0.2511 1
B B3 4 0.3645 0.0982 0.0904 1
B B4 4 0.3871 0.6123 0.2899 1
B B5 4 0.4034 0.6761 0.7974 1
H H6 4 0.0699 0.1124 0.3475 1
H H7 4 0.0768 0.2053 0.1213 1
H H8 4 0.1050 0.5542 0.1753 1
H H9 4 0.1150 0.7153 0.3633 1
H H10 4 0.2830 0.2097 0.3939 1
H H11 4 0.3160 0.0492 0.7542 1
H H12 4 0.3256 0.1228 0.5918 1
H H13 4 0.3566 0.0083 0.9609 1
H H14 4 0.3931 0.7288 0.5083 1
H H15 4 0.3933 0.5003 0.8084 1
H H16 4 0.3977 0.0138 0.5467 1
H H17 4 0.4087 0.6893 0.1047 1
O O18 4 0.0136 0.5619 0.1238 1
O O19 4 0.0281 0.7307 0.4106 1
O O20 4 0.2338 0.2181 0.3261 1
O O21 4 0.2641 0.5270 0.2633 1
O O22 4 0.2729 0.1588 0.1571 1
O O23 4 0.2855 0.0552 0.0047 1
O O24 4 0.3073 0.7262 0.3011 1
O O25 4 0.3219 0.0764 0.5295 1
O O26 4 0.3277 0.5729 0.8184 1
O O27 4 0.3337 0.7167 0.0490 1
O O28 4 0.4343 0.1812 0.7247 1
O O29 4 0.4711 0.5806 0.3912 1
O O30 4 0.4864 0.1233 0.2862 1
] | 5.238 | 0.009 | 0.6848 | 0.014 |
MP | Ca3C3Cl2 | data_[Ca12C12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8605]
_cell_length_b [13.5119]
_cell_length_c [11.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3C3Cl2]
_chemical_formula_sum '[Ca12 C12 Cl8]'
_cell_volume [603.3661]
_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 0.0000 0.3432 0.0609 1
Ca Ca1 4 0.0000 0.1213 0.2500 1
C C2 8 0.0000 0.2673 0.6351 1
C C3 4 0.0000 0.2578 0.7500 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
Cl Cl5 4 0.0000 0.4710 0.2500 1
] | 1.277 | 0.0 | 0.3612 | 0.0 |
MP | V2Pb3O8 | data_[V6Pb9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8132]
_cell_length_b [5.8132]
_cell_length_c [20.2759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [V2Pb3O8]
_chemical_formula_sum '[V6 Pb9 O24]'
_cell_volume [593.3898]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 6 0.0000 0.0000 0.4045 1
Pb Pb1 6 0.0000 0.0000 0.2009 1
Pb Pb2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0040 0.5020 0.2339 1
O O4 6 0.0000 0.0000 0.3196 1
] | 3.053 | 0.033 | 0.5524 | 0.0392 |
MP | Ti3Nb2Cr3O16 | data_[Ti3Nb2Cr3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9474]
_cell_length_b [5.9757]
_cell_length_c [9.3889]
_cell_angle_alpha [90.1514]
_cell_angle_beta [90.6358]
_cell_angle_gamma [119.7411]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Nb2Cr3O16]
_chemical_formula_sum '[Ti3 Nb2 Cr3 O16]'
_cell_volume [289.6975]
_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
[
Ti Ti0 1 0.6543 0.8202 0.7172 1
Ti Ti1 1 0.8244 0.1664 0.2194 1
Ti Ti2 1 0.8247 0.6569 0.2210 1
Nb Nb3 1 0.3196 0.6567 0.9980 1
Nb Nb4 1 0.6586 0.3269 0.4991 1
Cr Cr5 1 0.1678 0.3383 0.7091 1
Cr Cr6 1 0.1754 0.8359 0.7179 1
Cr Cr7 1 0.3384 0.1687 0.2076 1
O O8 1 0.0064 0.9965 0.8023 1
O O9 1 0.0503 0.5314 0.8352 1
O O10 1 0.1671 0.3379 0.0982 1
O O11 1 0.1691 0.8284 0.0991 1
O O12 1 0.3318 0.6760 0.6071 1
O O13 1 0.3379 0.1676 0.5990 1
O O14 1 0.4788 0.9586 0.8333 1
O O15 1 0.4876 0.5317 0.8348 1
O O16 1 0.5291 0.4841 0.3360 1
O O17 1 0.5297 0.0458 0.3362 1
O O18 1 0.6569 0.8292 0.0987 1
O O19 1 0.6795 0.3396 0.1056 1
O O20 1 0.8252 0.1675 0.5995 1
O O21 1 0.8287 0.6577 0.6001 1
O O22 1 0.9608 0.4792 0.3355 1
O O23 1 0.9978 0.9986 0.3056 1
] | 0.819 | 0.099 | 0.2799 | 0.0922 |
MP | Be2P2PbO8 | data_[Be8P8Pb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1788]
_cell_length_b [9.1250]
_cell_length_c [8.4939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Be2P2PbO8]
_chemical_formula_sum '[Be8 P8 Pb4 O32]'
_cell_volume [633.9060]
_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
[
Be Be0 4 0.0724 0.5818 0.2733 1
Be Be1 4 0.4235 0.1937 0.9359 1
P P2 4 0.0661 0.1968 0.9325 1
P P3 4 0.4361 0.5867 0.2687 1
Pb Pb4 4 0.2437 0.5927 0.8939 1
O O5 4 0.0203 0.0880 0.7978 1
O O6 4 0.0464 0.1429 0.3696 1
O O7 4 0.0622 0.6793 0.4329 1
O O8 4 0.2386 0.1692 0.9950 1
O O9 4 0.2587 0.6019 0.2005 1
O O10 4 0.4449 0.6846 0.4169 1
O O11 4 0.4462 0.1393 0.3632 1
O O12 4 0.4826 0.0732 0.8037 1
] | 4.544 | 0.0 | 0.6493 | 0.0 |
MP | SiO2 | data_[Si136O272]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [20.0156]
_cell_length_b [20.0156]
_cell_length_c [20.0156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si136 O272]'
_cell_volume [8018.7058]
_cell_formula_units_Z [136]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 96 0.0042 0.1925 0.8075 1
Si Si1 32 0.0923 0.0923 0.4077 1
Si Si2 8 0.0000 0.0000 0.5000 1
O O3 96 0.0323 0.1250 0.2177 1
O O4 96 0.0756 0.0756 0.3307 1
O O5 48 0.0000 0.0000 0.2510 1
O O6 32 0.0461 0.0461 0.4539 1
] | 5.618 | 0.021 | 0.7024 | 0.0275 |
MP | Li10Co(SiO5)2 | data_[Li20Co2Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1844]
_cell_length_b [6.1753]
_cell_length_c [15.3448]
_cell_angle_alpha [101.6082]
_cell_angle_beta [99.1251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Co(SiO5)2]
_chemical_formula_sum '[Li20 Co2 Si4 O20]'
_cell_volume [474.8702]
_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 0.1094 0.4424 0.3932 1
Li Li1 1 0.1094 0.9507 0.3932 1
Li Li2 1 0.1812 0.2716 0.5433 1
Li Li3 1 0.2392 0.4922 0.9845 1
Li Li4 1 0.2647 0.0907 0.7420 1
Li Li5 1 0.2647 0.6513 0.7420 1
Li Li6 1 0.2812 0.1335 0.2670 1
Li Li7 1 0.3952 0.3645 0.1382 1
Li Li8 1 0.3952 0.7737 0.1382 1
Li Li9 1 0.4361 0.6759 0.3519 1
Li Li10 1 0.5764 0.3275 0.6550 1
Li Li11 1 0.6113 0.2228 0.8694 1
Li Li12 1 0.6113 0.6467 0.8694 1
Li Li13 1 0.7277 0.8700 0.7400 1
Li Li14 1 0.7480 0.3488 0.2655 1
Li Li15 1 0.7480 0.9167 0.2655 1
Li Li16 1 0.7698 0.5110 0.0219 1
Li Li17 1 0.8291 0.7319 0.4638 1
Li Li18 1 0.9026 0.0515 0.6141 1
Li Li19 1 0.9026 0.5626 0.6141 1
Co Co20 1 0.3694 0.9635 0.9270 1
Co Co21 1 0.6306 0.0365 0.0730 1
Si Si22 1 0.0136 0.6017 0.2034 1
Si Si23 1 0.3754 0.7832 0.5665 1
Si Si24 1 0.6348 0.2204 0.4409 1
Si Si25 1 0.9952 0.4017 0.8033 1
O O26 1 0.1089 0.5519 0.1037 1
O O27 1 0.1308 0.4146 0.2605 1
O O28 1 0.1308 0.8459 0.2605 1
O O29 1 0.2258 0.7298 0.4595 1
O O30 1 0.2856 0.0302 0.6165 1
O O31 1 0.2856 0.5863 0.6165 1
O O32 1 0.3138 0.2149 0.4298 1
O O33 1 0.3194 0.4066 0.8132 1
O O34 1 0.4433 0.9058 0.8117 1
O O35 1 0.5044 0.2549 0.0041 1
O O36 1 0.5044 0.7492 0.0041 1
O O37 1 0.5567 0.0942 0.1883 1
O O38 1 0.6900 0.5971 0.1942 1
O O39 1 0.6957 0.7886 0.5771 1
O O40 1 0.7242 0.4206 0.3902 1
O O41 1 0.7242 0.9697 0.3902 1
O O42 1 0.7840 0.2734 0.5469 1
O O43 1 0.8692 0.1541 0.7395 1
O O44 1 0.8807 0.5859 0.7456 1
O O45 1 0.8991 0.4516 0.9032 1
] | 2.002 | 0.054 | 0.4554 | 0.0577 |
MP | Sr2Li2Nb4O13 | data_[Sr4Li4Nb8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0048]
_cell_length_b [4.0048]
_cell_length_c [34.5183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2Li2Nb4O13]
_chemical_formula_sum '[Sr4 Li4 Nb8 O26]'
_cell_volume [553.6122]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3835 1
Li Li1 4 0.0000 0.5000 0.2500 1
Nb Nb2 4 0.0000 0.0000 0.0562 1
Nb Nb3 4 0.0000 0.0000 0.1788 1
O O4 8 0.0000 0.5000 0.0624 1
O O5 8 0.0000 0.5000 0.1732 1
O O6 4 0.0000 0.0000 0.1169 1
O O7 4 0.0000 0.0000 0.2338 1
O O8 2 0.0000 0.0000 0.0000 1
] | 1.425 | 0.027 | 0.3831 | 0.0335 |
MP | TiFe2O5 | data_[Ti4Fe8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7986]
_cell_length_b [9.9624]
_cell_length_c [10.0664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TiFe2O5]
_chemical_formula_sum '[Ti4 Fe8 O20]'
_cell_volume [380.9424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.1317 0.4391 1
Fe Fe1 4 0.0000 0.1397 0.0660 1
Fe Fe2 4 0.0000 0.1917 0.7491 1
O O3 4 0.0000 0.0444 0.8832 1
O O4 4 0.0000 0.0509 0.6126 1
O O5 4 0.0000 0.2354 0.2538 1
O O6 4 0.0000 0.3044 0.5695 1
O O7 4 0.0000 0.3141 0.9265 1
] | 1.34 | 0.027 | 0.3707 | 0.0335 |
MP | Tl3CrF6 | data_[Tl12Cr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1473]
_cell_length_b [9.1473]
_cell_length_c [9.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl3CrF6]
_chemical_formula_sum '[Tl12 Cr4 F24]'
_cell_volume [765.3804]
_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 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2138 1
] | 3.244 | 0.0 | 0.5669 | 0.0 |
MP | Y2Hf2(MoO4)7 | data_[Y8Hf8Mo28O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.0608]
_cell_length_b [9.9544]
_cell_length_c [14.0041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2Hf2(MoO4)7]
_chemical_formula_sum '[Y8 Hf8 Mo28 O112]'
_cell_volume [2697.0193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.1368 0.0124 0.9369 1
Hf Hf1 8 0.1155 0.4641 0.1873 1
Mo Mo2 8 0.0609 0.1272 0.1471 1
Mo Mo3 8 0.1582 0.3854 0.4772 1
Mo Mo4 8 0.2436 0.2556 0.8267 1
Mo Mo5 4 0.0000 0.2964 0.7500 1
O O6 8 0.0201 0.0451 0.3983 1
O O7 8 0.0393 0.4005 0.6803 1
O O8 8 0.0466 0.3104 0.1247 1
O O9 8 0.0639 0.1958 0.8428 1
O O10 8 0.1032 0.0997 0.2831 1
O O11 8 0.1120 0.0586 0.0833 1
O O12 8 0.1171 0.4929 0.5432 1
O O13 8 0.1240 0.4274 0.3393 1
O O14 8 0.1434 0.2139 0.4957 1
O O15 8 0.1882 0.1281 0.8343 1
O O16 8 0.1908 0.3854 0.7388 1
O O17 8 0.1933 0.3193 0.2180 1
O O18 8 0.2140 0.1744 0.0481 1
O O19 8 0.2479 0.4182 0.5295 1
] | 3.204 | 0.005 | 0.5639 | 0.0088 |
MP | BaMn2Fe4O11 | data_[Ba4Mn8Fe16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.9004]
_cell_length_b [10.1934]
_cell_length_c [13.6177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaMn2Fe4O11]
_chemical_formula_sum '[Ba4 Mn8 Fe16 O44]'
_cell_volume [819.0381]
_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 0.0002 0.3330 0.7477 1
Mn Mn1 4 0.2522 0.2491 0.5002 1
Mn Mn2 4 0.4999 0.0013 0.5002 1
Fe Fe3 4 0.0006 0.3338 0.2689 1
Fe Fe4 4 0.0047 0.0016 0.6445 1
Fe Fe5 4 0.2485 0.2506 0.0001 1
Fe Fe6 4 0.4956 0.4984 0.3552 1
O O7 4 0.0000 0.1511 0.2515 1
O O8 4 0.0100 0.1746 0.5778 1
O O9 4 0.0104 0.3369 0.4217 1
O O10 4 0.2259 0.0752 0.7542 1
O O11 4 0.2329 0.4176 0.9218 1
O O12 4 0.2365 0.4119 0.5763 1
O O13 4 0.2648 0.0882 0.4234 1
O O14 4 0.2669 0.0826 0.0778 1
O O15 4 0.2741 0.4244 0.2484 1
O O16 4 0.4886 0.1629 0.5766 1
O O17 4 0.4903 0.3248 0.4215 1
] | 0.949 | 0.031 | 0.3055 | 0.0374 |
MP | Mg30CdCO32 | data_[Mg30Cd1C1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5536]
_cell_length_b [8.5536]
_cell_length_c [8.5438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CdCO32]
_chemical_formula_sum '[Mg30 Cd1 C1 O32]'
_cell_volume [625.0982]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2508 0.2541 1
Mg Mg1 8 0.2497 0.5000 0.2505 1
Mg Mg2 4 0.2481 0.2481 0.5000 1
Mg Mg3 4 0.2522 0.2522 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cd Cd8 1 0.0000 0.0000 0.0000 1
C C9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2491 0.2491 0.2499 1
O O11 4 0.0000 0.2536 0.5000 1
O O12 4 0.0000 0.2631 0.0000 1
O O13 4 0.0000 0.5000 0.2523 1
O O14 4 0.2498 0.5000 0.5000 1
O O15 4 0.2518 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2646 1
O O17 2 0.5000 0.5000 0.2503 1
] | 2.624 | 0.134 | 0.5168 | 0.1159 |
MP | Na3Mo(OF)3 | data_[Na9Mo3O9F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6940]
_cell_length_b [5.6940]
_cell_length_c [14.8886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na3Mo(OF)3]
_chemical_formula_sum '[Na9 Mo3 O9 F9]'
_cell_volume [418.0366]
_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
[
Na Na0 3 0.0000 0.0000 0.2266 1
Na Na1 3 0.0000 0.0000 0.5092 1
Na Na2 3 0.0000 0.0000 0.7280 1
Mo Mo3 3 0.0000 0.0000 0.0011 1
O O4 9 0.0738 0.3643 0.6166 1
F F5 9 0.0239 0.7453 0.1037 1
] | 3.916 | 0.0 | 0.6125 | 0.0 |
MP | Sr2YI7 | data_[Sr8Y4I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8074]
_cell_length_b [17.3045]
_cell_length_c [11.9654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2YI7]
_chemical_formula_sum '[Sr8 Y4 I28]'
_cell_volume [1616.4633]
_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 0.2791 0.5572 0.3245 1
Sr Sr1 4 0.2858 0.2190 0.4511 1
Y Y2 4 0.2170 0.6315 0.7776 1
I I3 4 0.0035 0.7153 0.2804 1
I I4 4 0.0042 0.1034 0.9359 1
I I5 4 0.1353 0.0727 0.6220 1
I I6 4 0.3065 0.6421 0.0282 1
I I7 4 0.3165 0.0394 0.2902 1
I I8 4 0.4928 0.6063 0.5756 1
I I9 4 0.4973 0.2384 0.2001 1
] | 2.772 | 0.098 | 0.5296 | 0.0914 |
MP | TaAg7S6 | data_[Ta2Ag14S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7062]
_cell_length_b [7.4468]
_cell_length_c [13.0983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [TaAg7S6]
_chemical_formula_sum '[Ta2 Ag14 S12]'
_cell_volume [612.0262]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0009 0.2525 0.0034 1
Ag Ag1 2 0.0104 0.2877 0.4701 1
Ag Ag2 2 0.0955 0.0874 0.3025 1
Ag Ag3 2 0.4718 0.4298 0.0453 1
Ag Ag4 2 0.5509 0.3534 0.3489 1
Ag Ag5 2 0.6343 0.1199 0.7121 1
Ag Ag6 2 0.7363 0.0403 0.5208 1
Ag Ag7 2 0.9421 0.4696 0.2364 1
S S8 2 0.1191 0.2516 0.8762 1
S S9 2 0.1385 0.0043 0.6252 1
S S10 2 0.1598 0.4878 0.1455 1
S S11 2 0.4461 0.2407 0.4896 1
S S12 2 0.6324 0.2607 0.8887 1
S S13 2 0.7139 0.2294 0.2386 1
] | 0.514 | 0.019 | 0.2088 | 0.0254 |
MP | CrBiO3 | data_[Cr4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6766]
_cell_length_b [7.8408]
_cell_length_c [5.4676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrBiO3]
_chemical_formula_sum '[Cr4 Bi4 O12]'
_cell_volume [243.3571]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.0524 0.2500 0.9907 1
O O2 8 0.2010 0.5453 0.1975 1
O O3 4 0.0275 0.7500 0.5930 1
] | 1.79 | 0.011 | 0.4309 | 0.0164 |
MP | CaZnF2 | data_[Ca16Zn16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.6004]
_cell_length_b [10.6004]
_cell_length_c [10.6004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaZnF2]
_chemical_formula_sum '[Ca16 Zn16 F32]'
_cell_volume [1191.1603]
_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
[
Ca Ca0 16 0.1250 0.1250 0.1250 1
Zn Zn1 16 0.1250 0.1250 0.6250 1
F F2 32 0.0921 0.0921 0.9079 1
] | 2.174 | 0.438 | 0.4737 | 0.2708 |
MP | Rb2Sn2O3 | data_[Rb6Sn6O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2397]
_cell_length_b [6.2397]
_cell_length_c [15.3609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2Sn2O3]
_chemical_formula_sum '[Rb6 Sn6 O9]'
_cell_volume [517.9367]
_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
[
Rb Rb0 3 -0.0000 -0.0000 0.5000 1
Rb Rb1 3 0.0000 0.0000 0.0000 1
Sn Sn2 6 0.0000 0.0000 0.2347 1
O O3 9 0.0000 0.5000 0.5000 1
] | 1.22 | 0.0 | 0.3523 | 0.0 |
MP | NaAg(NO2)2 | data_[Na8Ag8N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.1386]
_cell_length_b [11.2083]
_cell_length_c [10.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [NaAg(NO2)2]
_chemical_formula_sum '[Na8 Ag8 N16 O32]'
_cell_volume [976.3225]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0000 0.9884 1
Ag Ag1 8 0.0000 0.0000 0.5003 1
N N2 8 0.0000 0.0000 0.2325 1
N N3 8 0.0000 0.0000 0.7051 1
O O4 16 0.0418 0.4090 0.2672 1
O O5 16 0.0423 0.0898 0.2971 1
] | 1.99 | 0.123 | 0.454 | 0.1087 |
MP | LiFe(CO3)2 | data_[Li3Fe3C6O18]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.6991]
_cell_length_b [4.6991]
_cell_length_c [15.2962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiFe(CO3)2]
_chemical_formula_sum '[Li3 Fe3 C6 O18]'
_cell_volume [292.5140]
_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
Fe Fe1 3 -0.0000 0.0000 0.5000 1
C C2 6 0.0000 0.0000 0.2442 1
O O3 18 0.0179 0.2844 0.2449 1
] | 2.103 | 0.0 | 0.4663 | 0.0 |
MP | TmPaO4 | data_[Tm1Pa1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7890]
_cell_length_b [3.7890]
_cell_length_c [5.3357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TmPaO4]
_chemical_formula_sum '[Tm1 Pa1 O4]'
_cell_volume [76.6034]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 4 0.0000 0.5000 0.2563 1
] | 2.434 | 0.0 | 0.4994 | 0.0 |
MP | CoH4C4(NCl2)2 | data_[Co4H16C16N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6865]
_cell_length_b [11.3729]
_cell_length_c [16.2945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH4C4(NCl2)2]
_chemical_formula_sum '[Co4 H16 C16 N8 Cl16]'
_cell_volume [1304.2277]
_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
[
Co Co0 4 0.2408 0.1698 0.9674 1
H H1 4 0.1029 0.7301 0.0234 1
H H2 4 0.3979 0.0846 0.0053 1
H H3 4 0.4044 0.7376 0.3993 1
H H4 4 0.4541 0.1646 0.8487 1
C C5 4 0.0155 0.7135 0.8488 1
C C6 4 0.2105 0.5445 0.9375 1
C C7 4 0.3018 0.5232 0.7036 1
C C8 4 0.3445 0.5006 0.2379 1
N N9 4 0.1147 0.6290 0.8935 1
N N10 4 0.4779 0.5102 0.7327 1
Cl Cl11 4 0.0571 0.7171 0.0914 1
Cl Cl12 4 0.2103 0.5203 0.4422 1
Cl Cl13 4 0.4025 0.2410 0.3780 1
Cl Cl14 4 0.4339 0.2282 0.6003 1
] | 0.004 | 1.154 | 0.0051 | 0.4927 |
MP | Zr2N2O | data_[Zr8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.5379]
_cell_length_b [5.6191]
_cell_length_c [5.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr8 N8 O4]'
_cell_volume [265.2027]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0979 0.2322 0.0741 1
Zr Zr1 4 0.3883 0.7610 0.4260 1
N N2 4 0.0058 0.0465 0.2646 1
N N3 4 0.3551 0.0994 0.2467 1
O O4 4 0.1529 0.4045 0.7386 1
] | 2.031 | 0.079 | 0.4586 | 0.0775 |
MP | LiFeF3 | data_[Li2Fe2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.2052]
_cell_length_b [7.4075]
_cell_length_c [4.9448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li2 Fe2 F6]'
_cell_volume [117.4026]
_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 0.4960 0.7500 0.5322 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
F F2 4 0.4842 0.5674 0.2438 1
F F3 2 0.0026 0.2500 0.2313 1
] | 3.288 | 0.032 | 0.5701 | 0.0383 |
MP | SiO2 | data_[Si192O384]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [24.5633]
_cell_length_b [24.5633]
_cell_length_c [24.5633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si192 O384]'
_cell_volume [14820.4941]
_cell_formula_units_Z [192]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 192 0.0007 0.0890 0.8208 1
O O1 96 0.0160 0.3717 0.6283 1
O O2 96 0.0182 0.1250 0.2318 1
O O3 96 0.0489 0.0489 0.1604 1
O O4 96 0.0535 0.1960 0.3040 1
] | 5.838 | 0.022 | 0.7121 | 0.0285 |
MP | TbCu(WO4)2 | data_[Tb2Cu2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1187]
_cell_length_b [7.3602]
_cell_length_c [7.4240]
_cell_angle_alpha [113.8489]
_cell_angle_beta [116.0177]
_cell_angle_gamma [90.9598]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TbCu(WO4)2]
_chemical_formula_sum '[Tb2 Cu2 W4 O16]'
_cell_volume [310.6732]
_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
[
Tb Tb0 2 0.1803 0.2855 0.4545 1
Cu Cu1 2 0.2710 0.6828 0.0625 1
W W2 2 0.2528 0.2931 0.0199 1
W W3 2 0.3496 0.8886 0.7063 1
O O4 2 0.0287 0.3060 0.0838 1
O O5 2 0.1317 0.9804 0.7976 1
O O6 2 0.1718 0.3298 0.7693 1
O O7 2 0.1796 0.6277 0.5523 1
O O8 2 0.2874 0.9856 0.5055 1
O O9 2 0.3824 0.1851 0.2650 1
O O10 2 0.4504 0.5456 0.2426 1
O O11 2 0.4825 0.8289 0.0133 1
] | 1.493 | 0.049 | 0.3927 | 0.0535 |
MP | Ba3Ce2C5O15F2 | data_[Ba12Ce8C20O60F8]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [21.7218]
_cell_length_b [5.2074]
_cell_length_c [14.3447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba3Ce2C5O15F2]
_chemical_formula_sum '[Ba12 Ce8 C20 O60 F8]'
_cell_volume [1608.2782]
_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 2 0.0024 0.0000 0.9873 1
Ba Ba1 2 0.0112 0.5000 0.4691 1
Ba Ba2 2 0.1774 0.0000 0.5546 1
Ba Ba3 2 0.1992 0.5000 0.0883 1
Ba Ba4 2 0.3043 0.0000 0.8910 1
Ba Ba5 2 0.3273 0.5000 0.3907 1
Ce Ce6 2 0.1029 0.5000 0.7984 1
Ce Ce7 2 0.1127 0.0000 0.2545 1
Ce Ce8 2 0.3935 0.5000 0.6958 1
Ce Ce9 2 0.4055 0.0000 0.1571 1
C C10 2 0.0470 0.0000 0.6666 1
C C11 2 0.0479 0.5000 0.1636 1
C C12 2 0.1568 0.0000 0.9053 1
C C13 2 0.1570 0.5000 0.4068 1
C C14 2 0.2542 0.0000 0.2502 1
C C15 2 0.2586 0.5000 0.7366 1
C C16 2 0.3403 0.0000 0.5461 1
C C17 2 0.3456 0.5000 0.0699 1
C C18 2 0.4581 0.0000 0.8073 1
C C19 2 0.4599 0.5000 0.2994 1
O O20 4 0.0183 0.2851 0.1491 1
O O21 4 0.0778 0.2138 0.6757 1
O O22 4 0.1260 0.2840 0.3889 1
O O23 4 0.1861 0.2178 0.9173 1
O O24 4 0.2228 0.2137 0.2463 1
O O25 4 0.2900 0.2871 0.7349 1
O O26 4 0.3157 0.2830 0.0610 1
O O27 4 0.3677 0.2159 0.5716 1
O O28 4 0.4293 0.2847 0.2864 1
O O29 4 0.4879 0.2152 0.8222 1
O O30 2 0.0186 0.0000 0.3254 1
O O31 2 0.0979 0.0000 0.8756 1
O O32 2 0.1065 0.5000 0.1954 1
O O33 2 0.2001 0.5000 0.7398 1
O O34 2 0.2134 0.5000 0.4418 1
O O35 2 0.2890 0.0000 0.4905 1
O O36 2 0.3141 0.0000 0.2603 1
O O37 2 0.3998 0.0000 0.7740 1
O O38 2 0.4053 0.5000 0.0910 1
O O39 2 0.4884 0.5000 0.6416 1
F F40 2 0.1246 0.0000 0.0883 1
F F41 2 0.1257 0.5000 0.5570 1
F F42 2 0.4246 0.0000 0.9916 1
F F43 2 0.4468 0.5000 0.4623 1
] | 0.305 | 0.111 | 0.1464 | 0.1005 |
MP | Rb(SbSe2)2 | data_[Rb2Sb4Se8]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8939]
_cell_length_b [7.1048]
_cell_length_c [9.7078]
_cell_angle_alpha [80.0089]
_cell_angle_beta [84.9641]
_cell_angle_gamma [75.3560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb(SbSe2)2]
_chemical_formula_sum '[Rb2 Sb4 Se8]'
_cell_volume [452.5842]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1922 0.1813 0.5673 1
Sb Sb1 2 0.1489 0.1881 0.0422 1
Sb Sb2 2 0.4180 0.6038 0.1644 1
Se Se3 2 0.0859 0.4819 0.2173 1
Se Se4 2 0.2129 0.8490 0.8867 1
Se Se5 2 0.3094 0.9339 0.2681 1
Se Se6 2 0.4041 0.5865 0.5907 1
] | 1.119 | 0.0 | 0.3357 | 0.0 |
MP | LaCuSeO | data_[La2Cu2Se2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0695]
_cell_length_b [4.0695]
_cell_length_c [8.8245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaCuSeO]
_chemical_formula_sum '[La2 Cu2 Se2 O2]'
_cell_volume [146.1426]
_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 0.8600 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
Se Se2 2 0.0000 0.5000 0.3308 1
O O3 2 0.0000 0.0000 0.0000 1
] | 1.538 | 0.0 | 0.3988 | 0.0 |
MP | Li2VO2F | data_[Li8V4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6596]
_cell_length_b [4.1250]
_cell_length_c [6.0266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2VO2F]
_chemical_formula_sum '[Li8 V4 O8 F4]'
_cell_volume [221.9693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0023 0.0000 0.0078 1
Li Li1 2 0.1603 0.5000 0.3215 1
Li Li2 2 0.3317 0.0000 0.6826 1
Li Li3 2 0.3521 0.0000 0.1384 1
V V4 2 0.1555 0.5000 0.8618 1
V V5 2 0.4924 0.5000 0.4902 1
O O6 2 0.0058 0.5000 0.5116 1
O O7 2 0.0072 0.5000 0.9927 1
O O8 2 0.1596 0.0000 0.8206 1
O O9 2 0.3337 0.5000 0.1677 1
F F10 2 0.1584 0.0000 0.3513 1
F F11 2 0.3295 0.5000 0.6538 1
] | 0.982 | 0.099 | 0.3116 | 0.0922 |
MP | Li4Mn3Fe(BO3)4 | data_[Li4Mn3Fe1B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2359]
_cell_length_b [5.2492]
_cell_length_c [10.4964]
_cell_angle_alpha [91.0118]
_cell_angle_beta [90.7786]
_cell_angle_gamma [119.7825]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3Fe(BO3)4]
_chemical_formula_sum '[Li4 Mn3 Fe1 B4 O12]'
_cell_volume [250.2597]
_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 0.3214 0.3488 0.8318 1
Li Li1 1 0.3478 0.3213 0.3319 1
Li Li2 1 0.6512 0.6621 0.0829 1
Li Li3 1 0.6620 0.6534 0.5831 1
Mn Mn4 1 0.3305 0.9960 0.6150 1
Mn Mn5 1 0.9935 0.3262 0.1179 1
Mn Mn6 1 0.9979 0.6766 0.8672 1
Fe Fe7 1 0.6828 0.9957 0.3676 1
B B8 1 0.0031 0.6613 0.3738 1
B B9 1 0.3338 0.9941 0.1258 1
B B10 1 0.6585 0.0027 0.8741 1
B B11 1 0.9968 0.3349 0.6230 1
O O12 1 0.0211 0.4149 0.3359 1
O O13 1 0.0707 0.7517 0.0830 1
O O14 1 0.2574 0.9282 0.4013 1
O O15 1 0.2700 0.3583 0.6381 1
O O16 1 0.3579 0.2677 0.1397 1
O O17 1 0.4210 0.0331 0.8324 1
O O18 1 0.5776 0.9618 0.1569 1
O O19 1 0.6291 0.7283 0.8889 1
O O20 1 0.7285 0.6403 0.3876 1
O O21 1 0.7543 0.0711 0.5805 1
O O22 1 0.9295 0.2531 0.9044 1
O O23 1 0.9630 0.5776 0.6536 1
] | 3.041 | 0.006 | 0.5515 | 0.0101 |
MP | CaCr2Cu3(SbO6)2 | data_[Ca2Cr4Cu6Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [7.5640]
_cell_length_b [7.5640]
_cell_length_c [7.5640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [CaCr2Cu3(SbO6)2]
_chemical_formula_sum '[Ca2 Cr4 Cu6 Sb4 O24]'
_cell_volume [432.7746]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.2500 0.2500 0.2500 1
Cu Cu2 6 0.0000 0.0000 0.5000 1
Sb Sb3 4 0.2500 0.2500 0.7500 1
O O4 24 0.0008 0.1749 0.6961 1
] | 0.767 | 0.06 | 0.269 | 0.0626 |
MP | Li2Ti3SnO8 | data_[Li8Ti12Sn4O32]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.7853]
_cell_length_b [8.7853]
_cell_length_c [8.7853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Li2Ti3SnO8]
_chemical_formula_sum '[Li8 Ti12 Sn4 O32]'
_cell_volume [678.0691]
_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 0.1308 0.8692 0.3692 1
Li Li1 4 0.2484 0.2484 0.2484 1
Ti Ti2 12 0.1161 0.1283 0.6184 1
Sn Sn3 4 0.0140 0.0140 0.0140 1
O O4 12 0.0870 0.1329 0.3929 1
O O5 12 0.1203 0.1667 0.8407 1
O O6 4 0.1170 0.6170 0.8830 1
O O7 4 0.1269 0.3731 0.6269 1
] | 1.219 | 0.066 | 0.3521 | 0.0675 |
MP | Na5GdO4 | data_[Na40Gd8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.8805]
_cell_length_b [11.0185]
_cell_length_c [10.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5GdO4]
_chemical_formula_sum '[Na40 Gd8 O32]'
_cell_volume [1318.0510]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0991 0.1454 0.8696 1
Na Na1 8 0.1010 0.6598 0.1168 1
Na Na2 8 0.1298 0.6193 0.8528 1
Na Na3 8 0.1408 0.0999 0.6108 1
Na Na4 8 0.1706 0.6201 0.3936 1
Gd Gd5 8 0.1161 0.1193 0.1465 1
O O6 8 0.0016 0.2411 0.0402 1
O O7 8 0.0158 0.5089 0.2486 1
O O8 8 0.2341 0.2452 0.2465 1
O O9 8 0.2401 0.0407 0.0096 1
] | 2.582 | 0.026 | 0.513 | 0.0325 |
MP | Co3(OF2)2 | data_[Co6O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6675]
_cell_length_b [5.6179]
_cell_length_c [7.6323]
_cell_angle_alpha [86.7849]
_cell_angle_beta [88.4067]
_cell_angle_gamma [88.8215]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co3(OF2)2]
_chemical_formula_sum '[Co6 O4 F8]'
_cell_volume [199.7041]
_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 0.0062 0.6714 0.3382 1
Co Co1 1 0.4863 0.5084 0.0055 1
Co Co2 1 0.4932 0.1649 0.3358 1
Co Co3 1 0.5383 0.8241 0.6660 1
Co Co4 1 0.9707 0.3308 0.6747 1
Co Co5 1 0.9739 0.9966 0.9778 1
O O6 1 0.3022 0.4793 0.2286 1
O O7 1 0.6845 0.5475 0.7734 1
O O8 1 0.7131 0.8499 0.4458 1
O O9 1 0.7913 0.0196 0.7624 1
F F10 1 0.1853 0.2975 0.9045 1
F F11 1 0.1891 0.9707 0.2176 1
F F12 1 0.2267 0.6321 0.5721 1
F F13 1 0.3112 0.1136 0.5787 1
F F14 1 0.3114 0.8111 0.8878 1
F F15 1 0.6995 0.2119 0.0975 1
F F16 1 0.7991 0.7113 0.1012 1
F F17 1 0.8181 0.3593 0.4323 1
] | 0.046 | 0.138 | 0.0353 | 0.1185 |
MP | K3As(PSe3)3 | data_[K12As4P12Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2978]
_cell_length_b [23.8642]
_cell_length_c [12.4504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3As(PSe3)3]
_chemical_formula_sum '[K12 As4 P12 Se36]'
_cell_volume [2030.1992]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1008 0.6667 0.2207 1
K K1 4 0.3414 0.0257 0.2307 1
K K2 4 0.3722 0.1909 0.7533 1
As As3 4 0.0372 0.5767 0.7299 1
P P4 4 0.0559 0.6657 0.5284 1
P P5 4 0.1219 0.0274 0.5806 1
P P6 4 0.2674 0.1740 0.0477 1
Se Se7 4 0.0579 0.6030 0.9269 1
Se Se8 4 0.1154 0.5848 0.4769 1
Se Se9 4 0.1403 0.7404 0.4744 1
Se Se10 4 0.1929 0.6678 0.7483 1
Se Se11 4 0.2433 0.5170 0.2638 1
Se Se12 4 0.3036 0.0964 0.9498 1
Se Se13 4 0.3104 0.0594 0.5268 1
Se Se14 4 0.3180 0.2485 0.4800 1
Se Se15 4 0.4444 0.1623 0.2577 1
] | 1.572 | 0.0 | 0.4034 | 0.0 |
MP | LaSO | data_[La8S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.3231]
_cell_length_b [5.9505]
_cell_length_c [5.9454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [LaSO]
_chemical_formula_sum '[La8 S8 O8]'
_cell_volume [471.3441]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1611 0.0000 0.5000 1
S S1 8 0.0000 0.1253 0.1256 1
O O2 8 0.2500 0.2446 0.7500 1
] | 1.523 | 0.0 | 0.3968 | 0.0 |
MP | Sr6MgMo3O14 | data_[Sr12Mg2Mo6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.6749]
_cell_length_b [5.7255]
_cell_length_c [20.9148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sr6MgMo3O14]
_chemical_formula_sum '[Sr12 Mg2 Mo6 O28]'
_cell_volume [679.5635]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.3143 1
Sr Sr1 2 0.0000 0.0000 0.5017 1
Sr Sr2 2 0.0000 0.0000 0.6847 1
Sr Sr3 2 0.5000 0.0000 0.0021 1
Sr Sr4 2 0.5000 0.0000 0.1857 1
Sr Sr5 2 0.5000 0.0000 0.8109 1
Mg Mg6 2 0.5000 0.0000 0.5991 1
Mo Mo7 2 0.0000 0.0000 0.0985 1
Mo Mo8 2 0.0000 0.0000 0.9001 1
Mo Mo9 2 0.5000 0.0000 0.4031 1
O O10 8 0.2393 0.2387 0.0974 1
O O11 8 0.2470 0.2452 0.4030 1
O O12 2 0.0000 0.0000 0.0020 1
O O13 2 0.0000 0.0000 0.1935 1
O O14 2 0.0000 0.0000 0.8030 1
O O15 2 0.5000 0.0000 0.3004 1
O O16 2 0.5000 0.0000 0.5019 1
O O17 2 0.5000 0.0000 0.6977 1
] | 0.355 | 0.023 | 0.1628 | 0.0295 |
MP | Rb2MgH12(SeO7)2 | data_[Rb4Mg2H24Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3972]
_cell_length_b [12.8462]
_cell_length_c [9.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2MgH12(SeO7)2]
_chemical_formula_sum '[Rb4 Mg2 H24 Se4 O28]'
_cell_volume [750.8199]
_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 0.3416 0.6541 0.1316 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0042 0.6810 0.3603 1
H H3 4 0.0667 0.0958 0.2642 1
H H4 4 0.0894 0.6287 0.7324 1
H H5 4 0.3158 0.5901 0.7058 1
H H6 4 0.3326 0.1392 0.0312 1
H H7 4 0.3459 0.0561 0.9102 1
Se Se8 4 0.2680 0.1401 0.5962 1
O O9 4 0.0274 0.6071 0.3366 1
O O10 4 0.0351 0.1828 0.6282 1
O O11 4 0.1638 0.6088 0.6562 1
O O12 4 0.2193 0.0726 0.4399 1
O O13 4 0.2941 0.0661 0.9994 1
O O14 4 0.4014 0.0623 0.7331 1
O O15 4 0.4295 0.2417 0.5879 1
] | 3.924 | 0.0 | 0.613 | 0.0 |
MP | Mo2WSe6 | data_[Mo2W1Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3259]
_cell_length_b [3.3259]
_cell_length_c [30.6814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo2WSe6]
_chemical_formula_sum '[Mo2 W1 Se6]'
_cell_volume [293.9167]
_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
[
Mo Mo0 1 0.0000 0.0000 0.1156 1
Mo Mo1 1 0.3333 0.6667 0.3470 1
W W2 1 0.0000 0.0000 0.5783 1
Se Se3 1 0.0000 0.0000 0.2925 1
Se Se4 1 0.0000 0.0000 0.4014 1
Se Se5 1 0.3333 0.6667 0.0611 1
Se Se6 1 0.3333 0.6667 0.1701 1
Se Se7 1 0.3333 0.6667 0.5236 1
Se Se8 1 0.3333 0.6667 0.6331 1
] | 0.988 | 0.084 | 0.3127 | 0.0813 |
MP | Rb7Nd11Te12(Br4O9)4 | data_[Rb28Nd44Te48Br64O144]
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
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [16.3148]
_cell_length_b [16.3148]
_cell_length_c [26.9066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Rb7Nd11Te12(Br4O9)4]
_chemical_formula_sum '[Rb28 Nd44 Te48 Br64 O144]'
_cell_volume [7161.7716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.1229 0.1307 0.0000 1
Rb Rb1 8 0.1176 0.3824 0.5000 1
Rb Rb2 4 0.0000 0.5000 0.2500 1
Nd Nd3 16 0.0000 0.2545 0.2500 1
Nd Nd4 16 0.1224 0.3776 0.1392 1
Nd Nd5 8 0.2500 0.2500 0.2500 1
Nd Nd6 4 0.0000 0.0000 0.2500 1
Te Te7 32 0.1222 0.1427 0.1587 1
Te Te8 16 0.1183 0.3817 0.3295 1
Br Br9 32 0.0058 0.2570 0.0783 1
Br Br10 16 0.2459 0.2541 0.0805 1
Br Br11 8 0.0000 0.0000 0.0790 1
Br Br12 8 0.0000 0.5000 0.0818 1
O O13 32 0.0035 0.3660 0.3161 1
O O14 32 0.0316 0.1234 0.2015 1
O O15 32 0.1201 0.2141 0.2990 1
O O16 32 0.1256 0.2525 0.1849 1
O O17 16 0.1398 0.3602 0.2613 1
] | 3.118 | 0.0 | 0.5574 | 0.0 |
MP | Na3Li2Al(SiO4)2 | data_[Na24Li16Al8Si16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.2538]
_cell_length_b [14.8797]
_cell_length_c [7.1538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Na3Li2Al(SiO4)2]
_chemical_formula_sum '[Na24 Li16 Al8 Si16 O64]'
_cell_volume [1517.2631]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.1342 0.2479 1
Na Na1 8 0.1227 0.0000 0.0000 1
Na Na2 8 0.2500 0.1524 0.7500 1
Li Li3 16 0.0944 0.2426 0.9859 1
Al Al4 8 0.1619 0.0000 0.5000 1
Si Si5 8 0.0000 0.0981 0.7153 1
Si Si6 8 0.2500 0.1545 0.2500 1
O O7 16 0.0936 0.0294 0.6952 1
O O8 16 0.1553 0.2159 0.2328 1
O O9 16 0.2408 0.0879 0.4390 1
O O10 8 0.0000 0.1340 0.9308 1
O O11 8 0.0000 0.1712 0.5499 1
] | 4.051 | 0.007 | 0.6209 | 0.0115 |
MP | Cs2TaAgS4 | data_[Cs16Ta8Ag8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.0325]
_cell_length_b [14.5574]
_cell_length_c [25.2389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Cs2TaAgS4]
_chemical_formula_sum '[Cs16 Ta8 Ag8 S32]'
_cell_volume [2216.4288]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 16 0.0000 0.0000 0.3219 1
Ta Ta1 8 0.0000 0.0000 0.5000 1
Ag Ag2 8 0.0000 0.0000 0.0000 1
S S3 32 0.0366 0.1564 0.8031 1
] | 2.594 | 0.0 | 0.5141 | 0.0 |
MP | Y2MgS4 | data_[Y16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1858]
_cell_length_b [11.1858]
_cell_length_c [11.1858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2MgS4]
_chemical_formula_sum '[Y16 Mg8 S32]'
_cell_volume [1399.5888]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 16 0.1250 0.1250 0.1250 1
Mg Mg1 8 0.0000 0.0000 0.5000 1
S S2 32 0.1204 0.3796 0.6204 1
] | 0.253 | 0.003 | 0.1283 | 0.0058 |
MP | Sm2Ge2O7 | data_[Sm16Ge16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.1800]
_cell_length_b [10.1800]
_cell_length_c [10.1800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sm2Ge2O7]
_chemical_formula_sum '[Sm16 Ge16 O56]'
_cell_volume [1054.9654]
_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
[
Sm Sm0 16 0.1250 0.1250 0.6250 1
Ge Ge1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2008 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.558 | 0.042 | 0.5109 | 0.0474 |
MP | Li6WO6 | data_[Li18W3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [5.7953]
_cell_length_b [5.7953]
_cell_length_c [13.8256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li6WO6]
_chemical_formula_sum '[Li18 W3 O18]'
_cell_volume [402.1292]
_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 18 0.0217 0.4071 0.8949 1
W W1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0156 0.2845 0.0817 1
] | 3.677 | 0.035 | 0.5972 | 0.0411 |
MP | MnGaO3 | data_[Mn2Ga2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2710]
_cell_length_b [3.2710]
_cell_length_c [11.8370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MnGaO3]
_chemical_formula_sum '[Mn2 Ga2 O6]'
_cell_volume [109.6818]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.7500 1
O O2 4 0.3333 0.6667 0.5799 1
O O3 2 0.0000 0.0000 0.2500 1
] | 1.282 | 0.081 | 0.362 | 0.079 |
MP | LiSn4(PO4)3 | data_[Li2Sn8P6O24]
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 [P6_3]
_cell_length_a [9.6949]
_cell_length_b [9.6949]
_cell_length_c [7.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiSn4(PO4)3]
_chemical_formula_sum '[Li2 Sn8 P6 O24]'
_cell_volume [578.3843]
_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 0.3333 0.6667 0.0369 1
Sn Sn1 6 0.0175 0.2592 0.7468 1
Sn Sn2 2 0.3333 0.6667 0.4709 1
P P3 6 0.0170 0.6146 0.7510 1
O O4 6 0.0718 0.7278 0.9247 1
O O5 6 0.0859 0.7284 0.5768 1
O O6 6 0.0984 0.5099 0.7616 1
O O7 6 0.1661 0.4922 0.2364 1
] | 3.262 | 0.039 | 0.5682 | 0.0447 |
MP | BiSbTe3 | data_[Bi3Sb3Te9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3875]
_cell_length_b [4.3875]
_cell_length_c [31.1043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BiSbTe3]
_chemical_formula_sum '[Bi3 Sb3 Te9]'
_cell_volume [518.5515]
_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
[
Bi Bi0 3 0.0000 0.0000 0.3983 1
Sb Sb1 3 0.0000 0.0000 0.6014 1
Te Te2 3 0.0000 0.0000 0.2144 1
Te Te3 3 0.0000 0.0000 0.7880 1
Te Te4 3 0.0000 0.0000 0.9980 1
] | 0.213 | 0.005 | 0.1133 | 0.0088 |
MP | VAs2 | data_[V4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1221]
_cell_length_b [3.2944]
_cell_length_c [7.5136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VAs2]
_chemical_formula_sum '[V4 As8]'
_cell_volume [195.9355]
_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 0.1538 0.0000 0.1935 1
As As1 4 0.0960 0.5000 0.8932 1
As As2 4 0.1481 0.0000 0.5347 1
] | 0.004 | 0.0 | 0.0051 | 0.0 |
MP | KCaNd(PO4)2 | data_[K3Ca3Nd3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_4]
_cell_length_a [7.0913]
_cell_length_b [7.0913]
_cell_length_c [12.9014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [172]
_chemical_formula_structural [KCaNd(PO4)2]
_chemical_formula_sum '[K3 Ca3 Nd3 P6 O24]'
_cell_volume [561.8414]
_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 0.2472 1
Ca Ca1 3 0.0000 0.5000 0.8314 1
Nd Nd2 3 0.0000 0.5000 0.3351 1
P P3 3 0.0000 0.5000 0.0858 1
P P4 3 0.0000 0.5000 0.5814 1
O O5 6 0.1342 0.6972 0.0131 1
O O6 6 0.1343 0.4364 0.6535 1
O O7 6 0.1354 0.4394 0.1599 1
O O8 6 0.1356 0.6967 0.5080 1
] | 4.743 | 0.0 | 0.6599 | 0.0 |
MP | Te2S(O2F3)2 | data_[Te8S4O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.0603]
_cell_length_b [9.0830]
_cell_length_c [10.1477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Te2S(O2F3)2]
_chemical_formula_sum '[Te8 S4 O16 F24]'
_cell_volume [835.1067]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0434 0.1418 0.0451 1
Te Te1 4 0.0541 0.6654 0.9163 1
S S2 4 0.1685 0.4514 0.2075 1
O O3 4 0.0504 0.3404 0.1739 1
O O4 4 0.1375 0.5115 0.3419 1
O O5 4 0.1709 0.5702 0.1081 1
O O6 4 0.1840 0.6214 0.7130 1
F F7 4 0.0006 0.9665 0.6075 1
F F8 4 0.0744 0.9539 0.9517 1
F F9 4 0.0818 0.2198 0.7174 1
F F10 4 0.1080 0.1879 0.4651 1
F F11 4 0.1592 0.0610 0.1804 1
F F12 4 0.2243 0.2079 0.9675 1
] | 4.048 | 0.0 | 0.6207 | 0.0 |
MP | FeAsSe | data_[Fe4As4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9439]
_cell_length_b [5.8666]
_cell_length_c [5.9834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeAsSe]
_chemical_formula_sum '[Fe4 As4 Se4]'
_cell_volume [191.7974]
_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 0.2763 0.0008 0.2906 1
As As1 4 0.1425 0.1366 0.8761 1
Se Se2 4 0.3441 0.6341 0.1769 1
] | 0.449 | 0.0 | 0.1909 | 0.0 |
MP | Ba2SiSe4 | data_[Ba4Si2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0703]
_cell_length_b [7.1257]
_cell_length_c [9.3041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2SiSe4]
_chemical_formula_sum '[Ba4 Si2 Se8]'
_cell_volume [444.7630]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2153 0.7500 0.5444 1
Ba Ba1 2 0.2816 0.7500 0.0729 1
Si Si2 2 0.2051 0.2500 0.2889 1
Se Se3 4 0.0028 0.0036 0.7716 1
Se Se4 2 0.3575 0.2500 0.5465 1
Se Se5 2 0.4107 0.2500 0.1402 1
] | 2.278 | 0.0 | 0.4843 | 0.0 |
MP | VCu3(TeSe)2 | data_[V2Cu6Te4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [8.0547]
_cell_length_b [8.2674]
_cell_length_c [5.7597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [VCu3(TeSe)2]
_chemical_formula_sum '[V2 Cu6 Te4 Se4]'
_cell_volume [383.5486]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.9947 1
Cu Cu1 4 0.2500 0.2500 0.9879 1
Cu Cu2 2 0.0000 0.0000 0.5069 1
Te Te3 4 0.2392 0.5000 0.2530 1
Se Se4 4 0.0000 0.2344 0.7583 1
] | 0.546 | 0.002 | 0.2172 | 0.0042 |
MP | TaPO5 | data_[Ta4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7763]
_cell_length_b [5.4074]
_cell_length_c [11.4234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaPO5]
_chemical_formula_sum '[Ta4 P4 O20]'
_cell_volume [418.5751]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.1699 0.7500 0.5619 1
Ta Ta1 2 0.3321 0.7500 0.0638 1
P P2 2 0.0290 0.2500 0.1547 1
P P3 2 0.4746 0.2500 0.6530 1
O O4 4 0.1497 0.0157 0.1315 1
O O5 4 0.3573 0.0155 0.6243 1
O O6 2 0.0000 0.0000 0.5000 1
O O7 2 0.0371 0.7500 0.7160 1
O O8 2 0.1588 0.7500 0.9225 1
O O9 2 0.3295 0.7500 0.4154 1
O O10 2 0.4757 0.7500 0.2149 1
O O11 2 0.5000 0.0000 0.0000 1
] | 2.932 | 0.0 | 0.5428 | 0.0 |
MP | BaCu6(GeS4)2 | data_[Ba4Cu24Ge8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.1378]
_cell_length_b [12.0597]
_cell_length_c [17.6561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BaCu6(GeS4)2]
_chemical_formula_sum '[Ba4 Cu24 Ge8 S32]'
_cell_volume [1306.9006]
_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 0.0731 0.2263 0.7500 1
Cu Cu1 8 0.0486 0.0056 0.1284 1
Cu Cu2 8 0.4412 0.5936 0.0472 1
Cu Cu3 8 0.4979 0.2052 0.6252 1
Ge Ge4 4 0.0104 0.2500 0.0000 1
Ge Ge5 4 0.4585 0.5434 0.2500 1
S S6 8 0.2238 0.6283 0.5550 1
S S7 8 0.2306 0.1664 0.0850 1
S S8 8 0.3157 0.0272 0.6402 1
S S9 4 0.1855 0.0064 0.2500 1
S S10 4 0.4184 0.7294 0.2500 1
] | 1.228 | 0.01 | 0.3535 | 0.0152 |
MP | Nb6CdO16 | data_[Nb24Cd4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.9100]
_cell_length_b [9.1843]
_cell_length_c [17.1418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Nb6CdO16]
_chemical_formula_sum '[Nb24 Cd4 O64]'
_cell_volume [1245.3255]
_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
[
Nb Nb0 4 0.2472 0.1862 0.9400 1
Nb Nb1 4 0.2475 0.0520 0.2482 1
Nb Nb2 4 0.2476 0.1888 0.5606 1
Nb Nb3 4 0.2501 0.3111 0.7507 1
Nb Nb4 4 0.2536 0.3989 0.3655 1
Nb Nb5 4 0.2559 0.3969 0.1328 1
Cd Cd6 2 0.0000 0.4968 0.5006 1
Cd Cd7 2 0.5000 0.0958 0.4096 1
O O8 4 0.2373 0.3408 0.4796 1
O O9 4 0.2457 0.3382 0.0208 1
O O10 4 0.2462 0.1263 0.8256 1
O O11 4 0.2465 0.4543 0.2506 1
O O12 4 0.2497 0.1977 0.1684 1
O O13 4 0.2516 0.0081 0.4932 1
O O14 4 0.2526 0.3785 0.6331 1
O O15 4 0.2548 0.3803 0.8686 1
O O16 4 0.2553 0.1227 0.6744 1
O O17 4 0.2633 0.1898 0.3384 1
O O18 2 0.0000 0.0533 0.2525 1
O O19 2 0.0000 0.1812 0.5620 1
O O20 2 0.0000 0.1853 0.9413 1
O O21 2 0.0000 0.3091 0.7501 1
O O22 2 0.0000 0.4117 0.3749 1
O O23 2 0.0000 0.4151 0.1223 1
O O24 2 0.5000 0.0460 0.2579 1
O O25 2 0.5000 0.1636 0.9372 1
O O26 2 0.5000 0.1814 0.5481 1
O O27 2 0.5000 0.3114 0.7506 1
O O28 2 0.5000 0.3963 0.3756 1
O O29 2 0.5000 0.4043 0.1276 1
] | 1.723 | 0.049 | 0.4227 | 0.0535 |
MP | Ba4Ta2TiZnO12 | data_[Ba4Ta2Ti1Zn1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.8122]
_cell_length_b [5.8122]
_cell_length_c [8.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba4Ta2TiZnO12]
_chemical_formula_sum '[Ba4 Ta2 Ti1 Zn1 O12]'
_cell_volume [277.9905]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2570 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
Ta Ta2 1 0.5000 0.5000 0.5000 1
Ti Ti3 1 0.5000 0.5000 0.0000 1
Zn Zn4 1 0.0000 0.0000 0.5000 1
O O5 4 0.2520 0.2520 0.0000 1
O O6 4 0.2596 0.2596 0.5000 1
O O7 2 0.0000 0.0000 0.2372 1
O O8 2 0.5000 0.5000 0.2437 1
] | 1.289 | 0.019 | 0.363 | 0.0254 |
MP | Pr(ErS2)3 | data_[Pr2Er6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0565]
_cell_length_b [3.9793]
_cell_length_c [11.3012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr(ErS2)3]
_chemical_formula_sum '[Pr2 Er6 S12]'
_cell_volume [470.9453]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.4513 0.2500 0.8051 1
Er Er1 2 0.0607 0.2500 0.6671 1
Er Er2 2 0.1799 0.7500 0.0019 1
Er Er3 2 0.3384 0.2500 0.4135 1
S S4 2 0.0235 0.2500 0.8883 1
S S5 2 0.1036 0.2500 0.4390 1
S S6 2 0.2350 0.7500 0.7722 1
S S7 2 0.3034 0.7500 0.2517 1
S S8 2 0.3799 0.2500 0.0362 1
S S9 2 0.4185 0.7500 0.5931 1
] | 1.014 | 0.0 | 0.3174 | 0.0 |
MP | HCO | data_[H14C14O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1049]
_cell_length_b [5.1092]
_cell_length_c [19.1106]
_cell_angle_alpha [84.4008]
_cell_angle_beta [84.5226]
_cell_angle_gamma [68.9782]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HCO]
_chemical_formula_sum '[H14 C14 O14]'
_cell_volume [462.0674]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0615 0.8801 0.8703 1
H H1 1 0.1519 0.9862 0.1690 1
H H2 1 0.3682 0.8893 0.8180 1
H H3 1 0.4612 0.5898 0.2763 1
H H4 1 0.5028 0.2136 0.4246 1
H H5 1 0.5664 0.2631 0.0043 1
H H6 1 0.5756 0.8434 0.2239 1
H H7 1 0.6037 0.5273 0.6010 1
H H8 1 0.6065 0.9959 0.9459 1
H H9 1 0.7077 0.6348 0.7103 1
H H10 1 0.7686 0.8891 0.6456 1
H H11 1 0.7842 0.3012 0.5329 1
H H12 1 0.8709 0.9932 0.4153 1
H H13 1 0.9075 0.9540 0.1119 1
C C14 1 0.0685 0.3550 0.6016 1
C C15 1 0.2488 0.7551 0.8391 1
C C16 1 0.2750 0.0456 0.0257 1
C C17 1 0.4350 0.5144 0.8853 1
C C18 1 0.4540 0.1675 0.9747 1
C C19 1 0.6093 0.7773 0.4681 1
C C20 1 0.6459 0.6472 0.2578 1
C C21 1 0.6532 0.0020 0.4146 1
C C22 1 0.7583 0.3384 0.1666 1
C C23 1 0.7676 0.6949 0.3225 1
C C24 1 0.7930 0.4654 0.5646 1
C C25 1 0.8677 0.7187 0.6850 1
C C26 1 0.9680 0.8387 0.7428 1
C C27 1 0.9916 0.1008 0.1318 1
O O28 1 0.1021 0.4964 0.6545 1
O O29 1 0.1177 0.2288 0.0736 1
O O30 1 0.1667 0.6427 0.7810 1
O O31 1 0.2649 0.1447 0.5845 1
O O32 1 0.2838 0.3783 0.9256 1
O O33 1 0.2870 0.8023 0.0270 1
O O34 1 0.4375 0.6648 0.4649 1
O O35 1 0.5177 0.4389 0.1491 1
O O36 1 0.5967 0.9465 0.3458 1
O O37 1 0.6869 0.4581 0.8884 1
O O38 1 0.7998 0.7058 0.5180 1
O O39 1 0.8534 0.4234 0.2213 1
O O40 1 0.8653 0.0858 0.7550 1
O O41 1 0.9745 0.5355 0.3505 1
] | 4.328 | 0.206 | 0.6372 | 0.1594 |
MP | Li5Mn3Nb2O10 | data_[Li5Mn3Nb2O10]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3185]
_cell_length_b [5.3549]
_cell_length_c [8.1254]
_cell_angle_alpha [71.7715]
_cell_angle_beta [72.0236]
_cell_angle_gamma [79.8994]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn3Nb2O10]
_chemical_formula_sum '[Li5 Mn3 Nb2 O10]'
_cell_volume [208.2685]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4847 0.3846 0.2196 1
Li Li1 2 0.4890 0.2278 0.5984 1
Li Li2 1 0.0000 0.5000 0.5000 1
Mn Mn3 2 0.0077 0.6921 0.1017 1
Mn Mn4 1 0.5000 0.0000 0.0000 1
Nb Nb5 2 0.0136 0.9045 0.6852 1
O O6 2 0.2343 0.3270 0.0731 1
O O7 2 0.2369 0.5786 0.6517 1
O O8 2 0.2371 0.1526 0.4559 1
O O9 2 0.2373 0.7768 0.2563 1
O O10 2 0.2405 0.9513 0.8395 1
] | 0.243 | 0.076 | 0.1246 | 0.0752 |
MP | BaSm2Sc2O7 | data_[Ba4Sm8Sc8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.8384]
_cell_length_b [5.8384]
_cell_length_c [20.2361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [BaSm2Sc2O7]
_chemical_formula_sum '[Ba4 Sm8 Sc8 O28]'
_cell_volume [689.7918]
_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 0.2377 0.7623 0.5000 1
Sm Sm1 8 0.2194 0.7806 0.3149 1
Sc Sc2 8 0.2401 0.7599 0.1034 1
O O3 8 0.0000 0.5000 0.1162 1
O O4 8 0.1813 0.1813 0.2884 1
O O5 4 0.0000 0.0000 0.1321 1
O O6 4 0.0000 0.0000 0.4048 1
O O7 4 0.2129 0.7871 0.0000 1
] | 3.534 | 0.0 | 0.5875 | 0.0 |
MP | KZnCuTe2 | data_[K2Zn2Cu2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.3052]
_cell_length_b [4.3052]
_cell_length_c [15.0753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [KZnCuTe2]
_chemical_formula_sum '[K2 Zn2 Cu2 Te4]'
_cell_volume [279.4132]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.5000 0.2500 1
Cu Cu2 2 0.0000 0.5000 0.7500 1
Te Te3 4 0.0000 0.0000 0.3589 1
] | 0.811 | 0.043 | 0.2783 | 0.0483 |
MP | Li3V3FeO8 | data_[Li9V9Fe3O24]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9666]
_cell_length_b [5.9666]
_cell_length_c [14.7166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3V3FeO8]
_chemical_formula_sum '[Li9 V9 Fe3 O24]'
_cell_volume [453.7273]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
V V1 9 0.0000 0.5000 0.0000 1
Fe Fe2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0028 0.5014 0.2603 1
O O4 6 0.0000 0.0000 0.2565 1
] | 0.647 | 0.083 | 0.2421 | 0.0805 |
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