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 | As(S8I)3 | data_[As3S72I9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [26.0866]
_cell_length_b [26.0866]
_cell_length_c [5.0720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [As(S8I)3]
_chemical_formula_sum '[As3 S72 I9]'
_cell_volume [2989.1043]
_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
[
As As0 3 0.0000 0.0000 0.7603 1
S S1 18 0.0319 0.4515 0.7087 1
S S2 18 0.0955 0.3731 0.2535 1
S S3 18 0.1607 0.4500 0.0825 1
S S4 9 0.0654 0.5327 0.8922 1
S S5 9 0.1886 0.0943 0.6169 1
I I6 9 0.0515 0.1030 0.9899 1
] | 2.075 | 0.0 | 0.4633 | 0.0 |
MP | NClO | data_[N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5273]
_cell_length_b [5.4946]
_cell_length_c [4.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NClO]
_chemical_formula_sum '[N4 Cl4 O4]'
_cell_volume [268.2370]
_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
[
N N0 4 0.1715 0.7500 0.1729 1
Cl Cl1 4 0.1502 0.2500 0.5521 1
O O2 4 0.1115 0.7500 0.9582 1
] | 1.98 | 0.0 | 0.4529 | 0.0 |
MP | SrAl2B2O7 | data_[Sr3Al6B6O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [4.9430]
_cell_length_b [4.9430]
_cell_length_c [24.3771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [SrAl2B2O7]
_chemical_formula_sum '[Sr3 Al6 B6 O21]'
_cell_volume [515.8069]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.0000 1
Al Al1 6 0.0000 0.0000 0.4307 1
B B2 6 0.0000 0.0000 0.2647 1
O O3 18 0.0298 0.4207 0.9338 1
O O4 3 0.0000 0.0000 0.5000 1
] | 4.652 | 0.001 | 0.6551 | 0.0024 |
MP | SbBr(OF3)2 | data_[Sb2Br2O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.2805]
_cell_length_b [5.9612]
_cell_length_c [10.2850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.9944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [SbBr(OF3)2]
_chemical_formula_sum '[Sb2 Br2 O4 F12]'
_cell_volume [331.7500]
_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
[
Sb Sb0 2 0.0000 0.4668 0.2500 1
Br Br1 2 0.5000 0.1451 0.7500 1
O O2 4 0.3591 0.0082 0.0767 1
F F3 4 0.1506 0.2943 0.7186 1
F F4 4 0.1522 0.2469 0.2148 1
F F5 4 0.2809 0.4757 0.4970 1
] | 1.997 | 0.0 | 0.4548 | 0.0 |
MP | Mn12O7F17 | data_[Mn12O7F17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2733]
_cell_length_b [5.7285]
_cell_length_c [14.4959]
_cell_angle_alpha [85.3740]
_cell_angle_beta [88.9180]
_cell_angle_gamma [89.1416]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn12O7F17]
_chemical_formula_sum '[Mn12 O7 F17]'
_cell_volume [436.3479]
_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
[
Mn Mn0 1 0.0064 0.5850 0.1733 1
Mn Mn1 1 0.0263 0.5643 0.8425 1
Mn Mn2 1 0.0391 0.5778 0.5034 1
Mn Mn3 1 0.4880 0.9227 0.8335 1
Mn Mn4 1 0.4934 0.4815 0.0143 1
Mn Mn5 1 0.4996 0.4093 0.6668 1
Mn Mn6 1 0.5054 0.8767 0.1740 1
Mn Mn7 1 0.5145 0.9002 0.4988 1
Mn Mn8 1 0.5241 0.3959 0.3282 1
Mn Mn9 1 0.9701 0.0736 0.0018 1
Mn Mn10 1 0.9753 0.0709 0.6707 1
Mn Mn11 1 0.9831 0.1022 0.3350 1
O O12 1 0.3373 0.6751 0.9127 1
O O13 1 0.3453 0.6085 0.2387 1
O O14 1 0.3607 0.6373 0.5736 1
O O15 1 0.6392 0.1422 0.7415 1
O O16 1 0.6749 0.1380 0.4092 1
O O17 1 0.7001 0.6767 0.0979 1
O O18 1 0.8348 0.3559 0.2590 1
F F19 1 0.1422 0.3652 0.0711 1
F F20 1 0.1625 0.3676 0.7323 1
F F21 1 0.1800 0.8499 0.0902 1
F F22 1 0.1813 0.8792 0.4204 1
F F23 1 0.1877 0.8490 0.7555 1
F F24 1 0.2053 0.3686 0.4033 1
F F25 1 0.2776 0.1642 0.9077 1
F F26 1 0.3150 0.1008 0.2544 1
F F27 1 0.3179 0.1325 0.5834 1
F F28 1 0.6271 0.1540 0.0888 1
F F29 1 0.6869 0.6373 0.7537 1
F F30 1 0.7001 0.6422 0.4230 1
F F31 1 0.7849 0.3602 0.9279 1
F F32 1 0.8142 0.3560 0.5877 1
F F33 1 0.8144 0.8661 0.9026 1
F F34 1 0.8397 0.8541 0.5733 1
F F35 1 0.8454 0.8594 0.2495 1
] | 0.087 | 0.071 | 0.0579 | 0.0714 |
MP | Y4FeS7 | data_[Y8Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4116]
_cell_length_b [3.7899]
_cell_length_c [11.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y4FeS7]
_chemical_formula_sum '[Y8 Fe2 S14]'
_cell_volume [518.4291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0006 0.0000 0.0071 1
Y Y1 2 0.1935 0.5000 0.8003 1
Y Y2 2 0.3065 0.0000 0.2083 1
Y Y3 2 0.3881 0.5000 0.5627 1
Fe Fe4 2 0.1110 0.0000 0.4249 1
S S5 2 0.0109 0.5000 0.4926 1
S S6 2 0.0354 0.0000 0.7835 1
S S7 2 0.1625 0.5000 0.0520 1
S S8 2 0.2283 0.5000 0.3540 1
S S9 2 0.2539 0.0000 0.6359 1
S S10 2 0.3401 0.0000 0.9485 1
S S11 2 0.4692 0.5000 0.2301 1
] | 0.141 | 0.106 | 0.0835 | 0.0971 |
MP | Zr(TlSe)4 | data_[Zr5Tl20Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5658]
_cell_length_b [9.5685]
_cell_length_c [16.4534]
_cell_angle_alpha [104.4801]
_cell_angle_beta [105.1117]
_cell_angle_gamma [90.0287]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr(TlSe)4]
_chemical_formula_sum '[Zr5 Tl20 Se20]'
_cell_volume [1404.2349]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0168 0.6865 0.5997 1
Zr Zr1 2 0.1777 0.3054 0.1998 1
Zr Zr2 1 0.0000 0.5000 0.0000 1
Tl Tl3 2 0.0472 0.0825 0.8008 1
Tl Tl4 2 0.2157 0.7183 0.4002 1
Tl Tl5 2 0.2199 0.0864 0.5946 1
Tl Tl6 2 0.2217 0.4558 0.7961 1
Tl Tl7 2 0.2251 0.8975 0.9926 1
Tl Tl8 2 0.3782 0.0957 0.3889 1
Tl Tl9 2 0.3891 0.7000 0.1916 1
Tl Tl10 2 0.3923 0.2820 0.0018 1
Tl Tl11 2 0.4112 0.4670 0.5993 1
Tl Tl12 2 0.4197 0.9024 0.7994 1
Se Se13 2 0.0634 0.0440 0.4016 1
Se Se14 2 0.0698 0.3963 0.5791 1
Se Se15 2 0.0739 0.2292 0.0194 1
Se Se16 2 0.0904 0.5805 0.1799 1
Se Se17 2 0.0955 0.7428 0.7780 1
Se Se18 2 0.2450 0.0317 0.1937 1
Se Se19 2 0.2551 0.3849 0.3791 1
Se Se20 2 0.2747 0.5724 0.9969 1
Se Se21 2 0.2897 0.7609 0.6039 1
Se Se22 2 0.4478 0.3800 0.1978 1
] | 1.325 | 0.0 | 0.3685 | 0.0 |
MP | ZnB4O7 | data_[Zn4B16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.9137]
_cell_length_b [6.5487]
_cell_length_c [5.2211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZnB4O7]
_chemical_formula_sum '[Zn4 B16 O28]'
_cell_volume [373.1561]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.2339 0.2500 1
B B1 8 0.1175 0.1929 0.7500 1
B B2 8 0.2024 0.5000 0.0000 1
O O3 16 0.1282 0.3176 0.5231 1
O O4 8 0.2203 0.0248 0.7500 1
O O5 4 0.0000 0.0797 0.7500 1
] | 5.38 | 0.058 | 0.6915 | 0.061 |
MP | Rb3Cu3Bi8Se15 | data_[Rb12Cu12Bi32Se60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7898]
_cell_length_b [14.4511]
_cell_length_c [19.1264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3Cu3Bi8Se15]
_chemical_formula_sum '[Rb12 Cu12 Bi32 Se60]'
_cell_volume [3442.9891]
_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 8 0.1670 0.2798 0.7474 1
Rb Rb1 4 0.0000 0.2232 0.2500 1
Cu Cu2 8 0.1690 0.4537 0.2601 1
Cu Cu3 4 0.0000 0.0396 0.7500 1
Bi Bi4 8 0.0544 0.4733 0.4026 1
Bi Bi5 8 0.0743 0.2528 0.0002 1
Bi Bi6 8 0.1186 0.0312 0.5946 1
Bi Bi7 8 0.2175 0.0230 0.9007 1
Se Se8 8 0.0395 0.1481 0.8601 1
Se Se9 8 0.0609 0.1132 0.4539 1
Se Se10 8 0.0917 0.3868 0.5472 1
Se Se11 8 0.1323 0.3511 0.1388 1
Se Se12 8 0.1685 0.0380 0.2537 1
Se Se13 8 0.2043 0.3470 0.3628 1
Se Se14 8 0.2332 0.3817 0.9521 1
Se Se15 4 0.0000 0.4611 0.7500 1
] | 0.519 | 0.025 | 0.2101 | 0.0315 |
MP | SbS8N6Cl5 | data_[Sb4S32N24Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
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 [9.7168]
_cell_length_b [18.5195]
_cell_length_c [11.5868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbS8N6Cl5]
_chemical_formula_sum '[Sb4 S32 N24 Cl20]'
_cell_volume [1944.2869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0158 0.7337 0.6006 1
S S1 4 0.0320 0.5066 0.8234 1
S S2 4 0.0913 0.5682 0.4230 1
S S3 4 0.2838 0.0293 0.7223 1
S S4 4 0.3178 0.5533 0.4546 1
S S5 4 0.3858 0.1132 0.2620 1
S S6 4 0.4058 0.7116 0.9229 1
S S7 4 0.4248 0.2313 0.8218 1
S S8 4 0.4353 0.6001 0.9648 1
N N9 4 0.0122 0.0367 0.2044 1
N N10 4 0.1115 0.0319 0.6541 1
N N11 4 0.3483 0.5109 0.3487 1
N N12 4 0.3747 0.1974 0.2438 1
N N13 4 0.4733 0.0835 0.3945 1
N N14 4 0.4815 0.7393 0.5385 1
Cl Cl15 4 0.0153 0.7313 0.8095 1
Cl Cl16 4 0.1782 0.1271 0.9512 1
Cl Cl17 4 0.1863 0.1750 0.4661 1
Cl Cl18 4 0.2146 0.6632 0.1651 1
Cl Cl19 4 0.2664 0.6217 0.6865 1
] | 1.387 | 0.356 | 0.3777 | 0.2352 |
MP | LaP3O14 | data_[La4P12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [13.0727]
_cell_length_b [13.7068]
_cell_length_c [7.0276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [LaP3O14]
_chemical_formula_sum '[La4 P12 O56]'
_cell_volume [1259.2424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2281 0.6938 0.8227 1
P P1 4 0.0234 0.3129 0.0638 1
P P2 4 0.1545 0.6233 0.2962 1
P P3 4 0.1979 0.4504 0.0573 1
O O4 4 0.0350 0.6450 0.2504 1
O O5 4 0.0514 0.7083 0.9073 1
O O6 4 0.0629 0.1131 0.6536 1
O O7 4 0.0816 0.0950 0.4854 1
O O8 4 0.0881 0.4066 0.9943 1
O O9 4 0.0939 0.2332 0.1303 1
O O10 4 0.1237 0.8744 0.3229 1
O O11 4 0.1627 0.8620 0.4869 1
O O12 4 0.1673 0.5080 0.2524 1
O O13 4 0.1685 0.6366 0.5065 1
O O14 4 0.2213 0.6808 0.1633 1
O O15 4 0.2283 0.5218 0.9053 1
O O16 4 0.2304 0.8696 0.8907 1
O O17 4 0.2475 0.3208 0.5054 1
] | 0.629 | 0.453 | 0.2378 | 0.277 |
MP | LiMnF3 | data_[Li8Mn8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.9292]
_cell_length_b [7.8306]
_cell_length_c [6.1761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li8 Mn8 F24]'
_cell_volume [503.6881]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0217 0.2167 0.7078 1
Li Li1 4 0.4797 0.2790 0.7222 1
Mn Mn2 4 0.2346 0.4457 0.8225 1
Mn Mn3 4 0.2546 0.0578 0.1373 1
F F4 4 0.0942 0.3212 0.5216 1
F F5 4 0.1126 0.0031 0.7553 1
F F6 4 0.1443 0.3215 0.0348 1
F F7 4 0.3507 0.2199 0.0011 1
F F8 4 0.3543 0.1205 0.5144 1
F F9 4 0.3603 0.4567 0.6718 1
] | 3.701 | 0.099 | 0.5987 | 0.0922 |
MP | TaAlRe2 | data_[Ta2Al2Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5415]
_cell_length_b [11.5952]
_cell_length_c [16.0042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaAlRe2]
_chemical_formula_sum '[Ta2 Al2 Re4]'
_cell_volume [1770.6294]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.5000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Re Re2 4 0.2394 0.5000 0.5000 1
] | 0.336 | 4.506 | 0.1567 | 0.9335 |
MP | K8Ti5P2(O4F11)2 | data_[K32Ti20P8O32F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4354]
_cell_length_b [10.9843]
_cell_length_c [25.7188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K8Ti5P2(O4F11)2]
_chemical_formula_sum '[K32 Ti20 P8 O32 F88]'
_cell_volume [2843.1326]
_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 0.0066 0.0887 0.8026 1
K K1 4 0.0194 0.2462 0.9498 1
K K2 4 0.1522 0.7423 0.3532 1
K K3 4 0.2637 0.2207 0.7225 1
K K4 4 0.2922 0.5786 0.5058 1
K K5 4 0.3690 0.6913 0.1484 1
K K6 4 0.4440 0.2016 0.5561 1
K K7 4 0.4583 0.5556 0.3025 1
Ti Ti8 4 0.0662 0.5795 0.1833 1
Ti Ti9 4 0.1401 0.1182 0.0951 1
Ti Ti10 4 0.2410 0.5706 0.9963 1
Ti Ti11 4 0.3521 0.1211 0.8981 1
Ti Ti12 4 0.4000 0.5789 0.8043 1
P P13 4 0.0896 0.0841 0.5750 1
P P14 4 0.2621 0.0878 0.3864 1
O O15 4 0.0519 0.6020 0.9615 1
O O16 4 0.0909 0.5243 0.1135 1
O O17 4 0.1215 0.1160 0.3498 1
O O18 4 0.1343 0.2015 0.6077 1
O O19 4 0.1859 0.0581 0.5399 1
O O20 4 0.2506 0.0554 0.4433 1
O O21 4 0.3252 0.5187 0.8630 1
O O22 4 0.3503 0.2025 0.3904 1
F F23 4 0.0288 0.0841 0.6999 1
F F24 4 0.0322 0.6238 0.4515 1
F F25 4 0.0459 0.6379 0.2495 1
F F26 4 0.0681 0.1040 0.1555 1
F F27 4 0.1134 0.7343 0.1621 1
F F28 4 0.1508 0.5500 0.5869 1
F F29 4 0.1784 0.1204 0.9073 1
F F30 4 0.2117 0.1475 0.0356 1
F F31 4 0.2277 0.5978 0.7609 1
F F32 4 0.2280 0.6955 0.0461 1
F F33 4 0.2480 0.5474 0.2162 1
F F34 4 0.2782 0.1080 0.8213 1
F F35 4 0.2937 0.6935 0.9539 1
F F36 4 0.3130 0.1252 0.1425 1
F F37 4 0.3502 0.5520 0.4020 1
F F38 4 0.3934 0.7357 0.8349 1
F F39 4 0.4149 0.0821 0.2784 1
F F40 4 0.4151 0.5438 0.0340 1
F F41 4 0.4265 0.0638 0.6509 1
F F42 4 0.4271 0.1287 0.9735 1
F F43 4 0.4705 0.6472 0.7493 1
F F44 4 0.4749 0.6132 0.6125 1
] | 3.11 | 0.0 | 0.5568 | 0.0 |
MP | LiCoSiO4 | data_[Li2Co2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.0083]
_cell_length_b [5.5943]
_cell_length_c [7.8246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li2 Co2 Si2 O8]'
_cell_volume [169.4214]
_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 0.2801 0.3387 0.7524 1
Co Co1 2 0.5219 0.1659 0.4994 1
Si Si2 2 0.0217 0.1561 0.0033 1
O O3 2 0.1770 0.1121 0.5242 1
O O4 2 0.3103 0.3155 0.2272 1
O O5 2 0.6772 0.1318 0.9852 1
O O6 2 0.9047 0.2871 0.7756 1
] | 1.497 | 0.094 | 0.3932 | 0.0886 |
MP | MnV2Fe3(PO4)6 | data_[Mn3V6Fe9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
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 [R3]
_cell_length_a [8.6653]
_cell_length_b [8.6653]
_cell_length_c [20.4360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MnV2Fe3(PO4)6]
_chemical_formula_sum '[Mn3 V6 Fe9 P18 O72]'
_cell_volume [1328.8960]
_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
[
Mn Mn0 3 0.0000 0.0000 0.1461 1
V V1 3 0.0000 0.0000 0.0009 1
V V2 3 0.0000 0.0000 0.5009 1
Fe Fe3 3 0.0000 0.0000 0.3535 1
Fe Fe4 3 0.0000 0.0000 0.6466 1
Fe Fe5 3 0.0000 0.0000 0.8540 1
P P6 9 0.0009 0.2985 0.2500 1
P P7 9 0.0365 0.6668 0.4167 1
O O8 9 0.0082 0.8309 0.4280 1
O O9 9 0.0100 0.1774 0.9287 1
O O10 9 0.0130 0.8077 0.8117 1
O O11 9 0.0145 0.2048 0.3110 1
O O12 9 0.1327 0.4568 0.8542 1
O O13 9 0.1428 0.6796 0.3557 1
O O14 9 0.1661 0.4917 0.2400 1
O O15 9 0.1666 0.6792 0.7367 1
] | 0.542 | 0.065 | 0.2161 | 0.0667 |
MP | FeMoHSeO7 | data_[Fe8Mo8H8Se8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.1624]
_cell_length_b [5.5702]
_cell_length_c [13.7705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeMoHSeO7]
_chemical_formula_sum '[Fe8 Mo8 H8 Se8 O56]'
_cell_volume [1151.5246]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.2335 0.8493 0.8777 1
Mo Mo1 8 0.1042 0.1457 0.9095 1
H H2 8 0.0306 0.2657 0.2317 1
Se Se3 8 0.1244 0.6475 0.1762 1
O O4 8 0.0651 0.0692 0.9852 1
O O5 8 0.1339 0.3884 0.2539 1
O O6 8 0.1437 0.1281 0.7842 1
O O7 8 0.1701 0.4034 0.9970 1
O O8 8 0.1881 0.1090 0.4749 1
O O9 8 0.2243 0.6726 0.2149 1
O O10 4 0.0000 0.1618 0.2500 1
O O11 4 0.0000 0.3015 0.7500 1
] | 1.664 | 0.012 | 0.4153 | 0.0176 |
MP | Nb(BO2)5 | data_[Nb4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4445]
_cell_length_b [15.1029]
_cell_length_c [7.4439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb(BO2)5]
_chemical_formula_sum '[Nb4 B20 O40]'
_cell_volume [836.6338]
_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 0.1469 0.6246 0.0397 1
B B1 4 0.2021 0.5257 0.4151 1
B B2 4 0.2239 0.2232 0.5214 1
B B3 4 0.2443 0.0033 0.2238 1
B B4 4 0.3172 0.1201 0.0067 1
B B5 4 0.4692 0.7428 0.5003 1
O O6 4 0.0865 0.1587 0.5277 1
O O7 4 0.1506 0.5867 0.2788 1
O O8 4 0.1698 0.5509 0.5902 1
O O9 4 0.1791 0.1913 0.9957 1
O O10 4 0.2302 0.5305 0.9004 1
O O11 4 0.2755 0.0522 0.8706 1
O O12 4 0.2931 0.7244 0.0169 1
O O13 4 0.3182 0.0822 0.1926 1
O O14 4 0.4006 0.1948 0.5384 1
O O15 4 0.4984 0.1562 0.9761 1
] | 3.333 | 0.067 | 0.5734 | 0.0682 |
MP | KPO3 | data_[K48P48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [16.0806]
_cell_length_b [16.0806]
_cell_length_c [16.0806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [KPO3]
_chemical_formula_sum '[K48 P48 O144]'
_cell_volume [4158.2374]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 24 0.0586 0.2440 0.3800 1
K K1 8 0.1283 0.1283 0.1283 1
K K2 8 0.2325 0.7325 0.7675 1
K K3 4 0.0000 0.0000 0.0000 1
K K4 4 0.0000 0.0000 0.5000 1
P P5 24 0.0461 0.1548 0.6721 1
P P6 24 0.0587 0.7256 0.4218 1
O O7 24 0.0035 0.6733 0.4757 1
O O8 24 0.0115 0.6853 0.9056 1
O O9 24 0.0235 0.6384 0.7560 1
O O10 24 0.0756 0.6445 0.0867 1
O O11 24 0.0925 0.6916 0.3419 1
O O12 24 0.0993 0.2247 0.7040 1
] | 5.056 | 0.01 | 0.6759 | 0.0152 |
MP | CaCrN2 | data_[Ca16Cr16N32]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.4499]
_cell_length_b [10.6662]
_cell_length_c [14.8678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaCrN2]
_chemical_formula_sum '[Ca16 Cr16 N32]'
_cell_volume [864.2624]
_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 8 0.1086 0.7199 0.6901 1
Ca Ca1 8 0.2286 0.0058 0.0672 1
Cr Cr2 8 0.1538 0.7292 0.9375 1
Cr Cr3 8 0.2237 0.0129 0.3114 1
N N4 8 0.0961 0.0396 0.7137 1
N N5 8 0.1826 0.2224 0.5426 1
N N6 8 0.1934 0.0726 0.9147 1
N N7 8 0.2260 0.6787 0.3339 1
] | 0.011 | 0.103 | 0.0114 | 0.095 |
MP | LiCuC2O5 | data_[Li8Cu8C16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3460]
_cell_length_b [10.3118]
_cell_length_c [10.0441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCuC2O5]
_chemical_formula_sum '[Li8 Cu8 C16 O40]'
_cell_volume [920.7098]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1923 0.1507 0.1431 1
Cu Cu1 4 0.0000 0.1703 0.7500 1
Cu Cu2 4 0.0000 0.3799 0.2500 1
C C3 8 0.0704 0.3289 0.5348 1
C C4 8 0.2300 0.0036 0.8984 1
O O5 8 0.0391 0.2858 0.0900 1
O O6 8 0.1149 0.2989 0.6717 1
O O7 8 0.1434 0.4261 0.4948 1
O O8 8 0.1665 0.0186 0.2576 1
O O9 8 0.1986 0.0893 0.9664 1
] | 1.379 | 0.123 | 0.3765 | 0.1087 |
MP | Li4VCo3(PO4)4 | data_[Li4V1Co3P4O16]
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
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7519]
_cell_length_b [6.0099]
_cell_length_c [10.3361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4VCo3(PO4)4]
_chemical_formula_sum '[Li4 V1 Co3 P4 O16]'
_cell_volume [295.1817]
_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 0.4995 0.2505 0.4994 1
Li Li1 2 0.9994 0.2485 0.0016 1
V V2 1 0.0198 0.5000 0.7240 1
Co Co3 1 0.4752 0.5000 0.2198 1
Co Co4 1 0.5233 0.0000 0.7791 1
Co Co5 1 0.9757 0.0000 0.2805 1
P P6 1 0.0903 0.0000 0.5924 1
P P7 1 0.4140 0.0000 0.0945 1
P P8 1 0.5852 0.5000 0.9078 1
P P9 1 0.9132 0.5000 0.4048 1
O O10 2 0.2318 0.2033 0.6625 1
O O11 2 0.2753 0.2051 0.1650 1
O O12 2 0.7211 0.2936 0.8365 1
O O13 2 0.7747 0.2947 0.3339 1
O O14 1 0.2072 0.0000 0.4518 1
O O15 1 0.2361 0.5000 0.4015 1
O O16 1 0.2623 0.5000 0.9051 1
O O17 1 0.2924 0.0000 0.9538 1
O O18 1 0.7085 0.5000 0.0470 1
O O19 1 0.7368 0.0000 0.0981 1
O O20 1 0.7666 0.0000 0.5979 1
O O21 1 0.7897 0.5000 0.5442 1
] | 1.108 | 0.039 | 0.3338 | 0.0447 |
MP | H2Os5(CO)16 | data_[H8Os20C64O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.1584]
_cell_length_b [10.6595]
_cell_length_c [14.6298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H2Os5(CO)16]
_chemical_formula_sum '[H8 Os20 C64 O64]'
_cell_volume [2519.8633]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.2054 0.1331 0.4068 1
Os Os1 8 0.2490 0.6157 0.0226 1
Os Os2 4 0.0997 0.2500 0.5855 1
Os Os3 4 0.1001 0.7500 0.9701 1
Os Os4 4 0.2337 0.7500 0.8433 1
C C5 8 0.0234 0.1214 0.6208 1
C C6 8 0.0308 0.6274 0.9185 1
C C7 8 0.1662 0.5090 0.5317 1
C C8 8 0.1732 0.6221 0.7831 1
C C9 8 0.1738 0.0098 0.9787 1
C C10 8 0.2071 0.5978 0.1436 1
C C11 4 0.0481 0.7500 0.0876 1
C C12 4 0.0589 0.2500 0.4587 1
C C13 4 0.1510 0.2500 0.7071 1
C C14 4 0.1736 0.2500 0.2604 1
O O15 8 0.0122 0.0505 0.1127 1
O O16 8 0.0237 0.5443 0.3585 1
O O17 8 0.1226 0.5962 0.5344 1
O O18 8 0.1366 0.5426 0.7462 1
O O19 8 0.1368 0.0982 0.9557 1
O O20 8 0.1799 0.5813 0.2163 1
O O21 4 0.0151 0.7500 0.1582 1
O O22 4 0.0296 0.2500 0.3868 1
O O23 4 0.1247 0.2500 0.2019 1
O O24 4 0.1776 0.2500 0.7804 1
] | 1.757 | 0.223 | 0.4269 | 0.1689 |
MP | BaTbAgTe3 | data_[Ba4Tb4Ag4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5552]
_cell_length_b [15.1660]
_cell_length_c [11.5661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaTbAgTe3]
_chemical_formula_sum '[Ba4 Tb4 Ag4 Te12]'
_cell_volume [799.0382]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2451 0.2500 1
Tb Tb1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.4687 0.7500 1
Te Te3 8 0.0000 0.3613 0.5516 1
Te Te4 4 0.0000 0.0796 0.7500 1
] | 0.774 | 0.0 | 0.2705 | 0.0 |
MP | LiMnPO5 | data_[Li2Mn2P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1799]
_cell_length_b [5.2785]
_cell_length_c [6.9380]
_cell_angle_alpha [106.7419]
_cell_angle_beta [107.4742]
_cell_angle_gamma [98.9647]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnPO5]
_chemical_formula_sum '[Li2 Mn2 P2 O10]'
_cell_volume [167.0680]
_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 0.2711 0.6458 0.2411 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3227 0.6463 0.7572 1
O O4 2 0.1040 0.9474 0.2614 1
O O5 2 0.1156 0.6689 0.8818 1
O O6 2 0.2529 0.7788 0.5819 1
O O7 2 0.3108 0.3391 0.6536 1
O O8 2 0.3716 0.2343 0.0800 1
] | 1.295 | 0.035 | 0.364 | 0.0411 |
MP | Ba9La3Mg5Nb7O36 | data_[Ba9La3Mg5Nb7O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.8165]
_cell_length_b [17.4461]
_cell_length_c [8.2311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba9La3Mg5Nb7O36]
_chemical_formula_sum '[Ba9 La3 Mg5 Nb7 O36]'
_cell_volume [835.2528]
_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 2 0.0000 0.3369 0.7486 1
Ba Ba1 2 0.5000 0.1700 0.7428 1
Ba Ba2 2 0.5000 0.1704 0.2566 1
Ba Ba3 1 0.0000 0.0000 0.2580 1
Ba Ba4 1 0.0000 0.0000 0.7429 1
Ba Ba5 1 0.5000 0.5000 0.2477 1
La La6 2 0.0000 0.3346 0.2685 1
La La7 1 0.5000 0.5000 0.7534 1
Mg Mg8 2 0.0000 0.1668 0.4996 1
Mg Mg9 2 0.5000 0.3363 0.0009 1
Mg Mg10 1 0.0000 0.5000 0.4992 1
Nb Nb11 2 0.0000 0.1748 0.0020 1
Nb Nb12 2 0.5000 0.3363 0.4983 1
Nb Nb13 1 0.0000 0.5000 0.0020 1
Nb Nb14 1 0.5000 0.0000 0.0006 1
Nb Nb15 1 0.5000 0.0000 0.4989 1
O O16 4 0.2426 0.2505 0.0069 1
O O17 4 0.2458 0.2565 0.4882 1
O O18 4 0.2460 0.4190 0.9976 1
O O19 4 0.2525 0.4162 0.4955 1
O O20 4 0.2550 0.0818 0.0015 1
O O21 4 0.2590 0.0813 0.5011 1
O O22 2 0.0000 0.1655 0.7610 1
O O23 2 0.0000 0.1683 0.2428 1
O O24 2 0.5000 0.3355 0.2533 1
O O25 2 0.5000 0.3407 0.7425 1
O O26 1 0.0000 0.5000 0.2448 1
O O27 1 0.0000 0.5000 0.7531 1
O O28 1 0.5000 0.0000 0.2483 1
O O29 1 0.5000 0.0000 0.7537 1
] | 2.495 | 0.047 | 0.5051 | 0.0518 |
MP | NaHoTi2O6 | data_[Na2Ho2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6218]
_cell_length_b [5.5430]
_cell_length_c [5.3184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaHoTi2O6]
_chemical_formula_sum '[Na2 Ho2 Ti4 O12]'
_cell_volume [224.6923]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.2844 0.9951 1
Ho Ho1 2 0.0000 0.8229 0.5179 1
Ti Ti2 4 0.2471 0.2662 0.5134 1
O O3 4 0.1964 0.5571 0.6893 1
O O4 4 0.2090 0.0364 0.7776 1
O O5 2 0.0000 0.2260 0.4215 1
O O6 2 0.0000 0.7230 0.1050 1
] | 2.388 | 0.011 | 0.495 | 0.0164 |
MP | Li7FeNi3(PO4)6 | data_[Li21Fe3Ni9P18O72]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7781]
_cell_length_b [8.7781]
_cell_length_c [21.6269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li7FeNi3(PO4)6]
_chemical_formula_sum '[Li21 Fe3 Ni9 P18 O72]'
_cell_volume [1443.1868]
_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 0.0259 0.4176 0.2662 1
Li Li1 9 0.0546 0.7763 0.0539 1
Li Li2 3 0.0000 0.0000 0.4758 1
Fe Fe3 3 0.0000 0.0000 0.8558 1
Ni Ni4 3 0.0000 0.0000 0.1469 1
Ni Ni5 3 0.0000 0.0000 0.3518 1
Ni Ni6 3 0.0000 0.0000 0.6490 1
P P7 9 0.0031 0.7088 0.2503 1
P P8 9 0.0046 0.2934 0.7510 1
O O9 9 0.0101 0.1889 0.4163 1
O O10 9 0.0237 0.8171 0.1923 1
O O11 9 0.0309 0.2169 0.6893 1
O O12 9 0.1487 0.4726 0.4745 1
O O13 9 0.1508 0.7110 0.9763 1
O O14 9 0.1570 0.6871 0.5789 1
O O15 9 0.1777 0.4763 0.7506 1
O O16 9 0.1868 0.7193 0.2543 1
] | 0.028 | 0.086 | 0.0239 | 0.0827 |
MP | Ca18Nd2Si3P9(O16F)3 | data_[Ca18Nd2Si3P9O48F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.5380]
_cell_length_b [13.8965]
_cell_length_c [9.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca18Nd2Si3P9(O16F)3]
_chemical_formula_sum '[Ca18 Nd2 Si3 P9 O48 F3]'
_cell_volume [1101.0359]
_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
[
Ca Ca0 2 0.0024 0.2499 0.2457 1
Ca Ca1 2 0.2423 0.2504 0.9993 1
Ca Ca2 2 0.3264 0.1221 0.6679 1
Ca Ca3 2 0.3301 0.3755 0.6672 1
Ca Ca4 2 0.6605 0.3751 0.3249 1
Ca Ca5 2 0.6662 0.1243 0.3301 1
Ca Ca6 2 0.7551 0.2503 0.7543 1
Ca Ca7 1 0.0049 0.0000 0.7404 1
Ca Ca8 1 0.0141 0.5000 0.7282 1
Ca Ca9 1 0.2770 0.5000 0.2733 1
Ca Ca10 1 0.7154 0.5000 0.9944 1
Nd Nd11 1 0.2407 0.0000 0.2470 1
Nd Nd12 1 0.7496 0.0000 0.9980 1
Si Si13 1 0.3810 0.5000 0.0254 1
Si Si14 1 0.3932 0.0000 0.0288 1
Si Si15 1 0.9751 0.0000 0.3646 1
P P16 2 0.0262 0.2500 0.6253 1
P P17 2 0.3767 0.2518 0.4071 1
P P18 2 0.5967 0.2512 0.9701 1
P P19 1 0.6362 0.0000 0.6105 1
P P20 1 0.6484 0.5000 0.6204 1
P P21 1 0.9722 0.5000 0.3537 1
O O22 2 0.0800 0.1612 0.7385 1
O O23 2 0.0832 0.3404 0.7349 1
O O24 2 0.1202 0.2485 0.5303 1
O O25 2 0.2621 0.1627 0.3431 1
O O26 2 0.2660 0.3417 0.3555 1
O O27 2 0.3179 0.4068 0.0850 1
O O28 2 0.3365 0.0933 0.0958 1
O O29 2 0.4086 0.2497 0.8777 1
O O30 2 0.4686 0.2477 0.5946 1
O O31 2 0.4953 0.2523 0.3415 1
O O32 2 0.6528 0.3404 0.9135 1
O O33 2 0.6556 0.1614 0.9160 1
O O34 2 0.6671 0.2511 0.1546 1
O O35 2 0.7470 0.0898 0.6672 1
O O36 2 0.7621 0.4113 0.6824 1
O O37 2 0.8412 0.2511 0.5098 1
O O38 2 0.9196 0.0923 0.2384 1
O O39 2 0.9197 0.4111 0.2405 1
O O40 1 0.1561 0.5000 0.4757 1
O O41 1 0.1721 0.0000 0.4813 1
O O42 1 0.3176 0.5000 0.8309 1
O O43 1 0.3180 0.0000 0.8341 1
O O44 1 0.5228 0.0000 0.6839 1
O O45 1 0.5231 0.5000 0.6791 1
O O46 1 0.5354 0.0000 0.4221 1
O O47 1 0.5567 0.5000 0.4315 1
O O48 1 0.5817 0.5000 0.1298 1
O O49 1 0.5937 0.0000 0.1260 1
O O50 1 0.8730 0.0000 0.4604 1
O O51 1 0.8771 0.5000 0.4484 1
F F52 2 0.9966 0.2514 0.9995 1
F F53 1 0.9999 0.0000 0.9911 1
] | 4.345 | 0.01 | 0.6382 | 0.0152 |
MP | Nb(PO3)4 | data_[Nb4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9166]
_cell_length_b [8.4423]
_cell_length_c [10.3379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb(PO3)4]
_chemical_formula_sum '[Nb4 P16 O48]'
_cell_volume [901.2984]
_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 0.0000 0.0590 0.7500 1
P P1 8 0.0095 0.2645 0.4787 1
P P2 8 0.1995 0.4871 0.6985 1
O O3 8 0.0331 0.1255 0.4052 1
O O4 8 0.0341 0.2356 0.9089 1
O O5 8 0.0872 0.3813 0.1494 1
O O6 8 0.1414 0.3644 0.5586 1
O O7 8 0.1883 0.0627 0.8138 1
O O8 8 0.2292 0.4194 0.8424 1
] | 0.222 | 0.038 | 0.1167 | 0.0438 |
MP | K4MnCl6 | data_[K8Mn2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.9895]
_cell_length_b [8.9895]
_cell_length_c [8.9895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [K4MnCl6]
_chemical_formula_sum '[K8 Mn2 Cl12]'
_cell_volume [726.4457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Cl Cl2 12 0.0000 0.0000 0.2860 1
] | 2.391 | 0.027 | 0.4953 | 0.0335 |
MP | K2Ni2(MoO4)3 | data_[K8Ni8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0587]
_cell_length_b [9.1035]
_cell_length_c [20.1234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Ni2(MoO4)3]
_chemical_formula_sum '[K8 Ni8 Mo12 O48]'
_cell_volume [1229.3809]
_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 0.1878 0.0444 0.4063 1
K K1 4 0.4972 0.5107 0.2274 1
Ni Ni2 4 0.0786 0.0741 0.9417 1
Ni Ni3 4 0.2764 0.6517 0.3646 1
Mo Mo4 4 0.0474 0.1576 0.7715 1
Mo Mo5 4 0.1959 0.2310 0.0982 1
Mo Mo6 4 0.4123 0.6625 0.5399 1
O O7 4 0.0066 0.6200 0.3878 1
O O8 4 0.0112 0.6936 0.6486 1
O O9 4 0.1610 0.2484 0.5058 1
O O10 4 0.1720 0.0903 0.6277 1
O O11 4 0.1728 0.5178 0.2790 1
O O12 4 0.1793 0.6625 0.8040 1
O O13 4 0.1889 0.5563 0.5374 1
O O14 4 0.2159 0.2067 0.2630 1
O O15 4 0.3632 0.0431 0.9340 1
O O16 4 0.3750 0.7359 0.9601 1
O O17 4 0.4424 0.1650 0.1455 1
O O18 4 0.4497 0.7020 0.1038 1
] | 3.278 | 0.0 | 0.5694 | 0.0 |
MP | CuAs2PbO7 | data_[Cu4As8Pb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
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 [5.7039]
_cell_length_b [8.5101]
_cell_length_c [14.1954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuAs2PbO7]
_chemical_formula_sum '[Cu4 As8 Pb4 O28]'
_cell_volume [641.2039]
_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
[
Cu Cu0 4 0.3239 0.6348 0.6176 1
As As1 4 0.3344 0.1893 0.0073 1
As As2 4 0.4076 0.0263 0.6594 1
Pb Pb3 4 0.0213 0.1830 0.2264 1
O O4 4 0.0945 0.1751 0.8938 1
O O5 4 0.1553 0.0464 0.6949 1
O O6 4 0.2805 0.0965 0.1056 1
O O7 4 0.3260 0.6204 0.7606 1
O O8 4 0.3277 0.1037 0.5356 1
O O9 4 0.3615 0.6500 0.4850 1
O O10 4 0.4971 0.1633 0.3459 1
] | 0.426 | 0.02 | 0.1843 | 0.0264 |
MP | CaSnPd2 | data_[Ca2Sn2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0222]
_cell_length_b [11.9627]
_cell_length_c [16.9246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaSnPd2]
_chemical_formula_sum '[Ca2 Sn2 Pd4]'
_cell_volume [2029.1292]
_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
Sn Sn1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2480 0.0000 0.0000 1
] | 0.156 | 1.929 | 0.0901 | 0.645 |
MP | KGd(CO3)2 | data_[K4Gd4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5754]
_cell_length_b [9.7665]
_cell_length_c [7.1203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KGd(CO3)2]
_chemical_formula_sum '[K4 Gd4 C8 O24]'
_cell_volume [557.7393]
_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 0.0000 0.1220 0.2500 1
Gd Gd1 4 0.0000 0.4048 0.7500 1
C C2 8 0.2316 0.3757 0.2535 1
O O3 8 0.0861 0.3834 0.1055 1
O O4 8 0.1750 0.2294 0.7257 1
O O5 8 0.2299 0.0226 0.6217 1
] | 2.743 | 0.0 | 0.5271 | 0.0 |
MP | CsVFeF6 | data_[Cs4V4Fe4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4262]
_cell_length_b [7.6218]
_cell_length_c [10.7368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsVFeF6]
_chemical_formula_sum '[Cs4 V4 Fe4 F24]'
_cell_volume [607.7166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.6239 1
V V1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2500 0.2500 0.2500 1
F F3 16 0.1892 0.0468 0.1212 1
F F4 4 0.0000 0.2500 0.3250 1
F F5 4 0.0000 0.2500 0.9337 1
] | 1.814 | 0.0 | 0.4338 | 0.0 |
MP | Na4Sr(Ge2O5)3 | data_[Na8Sr2Ge12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [11.1015]
_cell_length_b [11.1015]
_cell_length_c [5.9947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Na4Sr(Ge2O5)3]
_chemical_formula_sum '[Na8 Sr2 Ge12 O30]'
_cell_volume [639.8277]
_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 6 0.1237 0.8376 0.7500 1
Na Na1 2 0.0000 0.0000 0.0000 1
Sr Sr2 2 0.3333 0.6667 0.7500 1
Ge Ge3 6 0.0000 0.5000 0.0000 1
Ge Ge4 6 0.1735 0.7857 0.2500 1
O O5 12 0.1530 0.6862 0.0043 1
O O6 6 0.0788 0.4609 0.7500 1
O O7 6 0.0848 0.8786 0.2500 1
O O8 6 0.0868 0.4460 0.2500 1
] | 2.704 | 0.006 | 0.5238 | 0.0101 |
MP | YAl6Si30(N15O)3 | data_[Y1Al6Si30N45O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8678]
_cell_length_b [7.8830]
_cell_length_c [17.1265]
_cell_angle_alpha [89.7176]
_cell_angle_beta [89.9019]
_cell_angle_gamma [60.4496]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YAl6Si30(N15O)3]
_chemical_formula_sum '[Y1 Al6 Si30 N45 O3]'
_cell_volume [924.0358]
_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 0.3240 0.3462 0.7284 1
Al Al1 1 0.0749 0.4322 0.8928 1
Al Al2 1 0.0770 0.7539 0.6503 1
Al Al3 1 0.0840 0.4326 0.5506 1
Al Al4 1 0.0859 0.7481 0.9870 1
Al Al5 1 0.0865 0.7477 0.3197 1
Al Al6 1 0.9036 0.5148 0.7176 1
Si Si7 1 0.0864 0.4340 0.2242 1
Si Si8 1 0.1635 0.0886 0.3180 1
Si Si9 1 0.1644 0.0896 0.9885 1
Si Si10 1 0.1688 0.0854 0.6494 1
Si Si11 1 0.2520 0.9175 0.8201 1
Si Si12 1 0.2545 0.9106 0.4834 1
Si Si13 1 0.2554 0.9095 0.1524 1
Si Si14 1 0.4313 0.4881 0.2222 1
Si Si15 1 0.4346 0.4894 0.8906 1
Si Si16 1 0.4369 0.4839 0.5523 1
Si Si17 1 0.4854 0.0842 0.2214 1
Si Si18 1 0.4868 0.0835 0.5513 1
Si Si19 1 0.4922 0.0799 0.8897 1
Si Si20 1 0.5112 0.5683 0.3869 1
Si Si21 1 0.5135 0.5798 0.7200 1
Si Si22 1 0.5136 0.5685 0.0557 1
Si Si23 1 0.5688 0.9194 0.3877 1
Si Si24 1 0.5711 0.9181 0.0566 1
Si Si25 1 0.5736 0.9150 0.7213 1
Si Si26 1 0.7470 0.1677 0.3172 1
Si Si27 1 0.7513 0.1682 0.9857 1
Si Si28 1 0.7532 0.1730 0.6486 1
Si Si29 1 0.8295 0.2418 0.8185 1
Si Si30 1 0.8307 0.2411 0.1516 1
Si Si31 1 0.8313 0.2416 0.4805 1
Si Si32 1 0.9110 0.8286 0.1532 1
Si Si33 1 0.9113 0.8281 0.4852 1
Si Si34 1 0.9121 0.5193 0.3839 1
Si Si35 1 0.9168 0.5172 0.0548 1
Si Si36 1 0.9212 0.8226 0.8197 1
N N37 1 0.0019 0.9966 0.4837 1
N N38 1 0.0019 0.9977 0.8168 1
N N39 1 0.0021 0.9955 0.1522 1
N N40 1 0.0161 0.6648 0.7409 1
N N41 1 0.0451 0.3469 0.3122 1
N N42 1 0.0488 0.3411 0.9881 1
N N43 1 0.0741 0.3328 0.6495 1
N N44 1 0.3095 0.0094 0.2330 1
N N45 1 0.3109 0.0116 0.9010 1
N N46 1 0.3169 0.0006 0.5657 1
N N47 1 0.3182 0.9959 0.3995 1
N N48 1 0.3188 0.0103 0.7358 1
N N49 1 0.3226 0.9894 0.0677 1
N N50 1 0.3325 0.3339 0.2032 1
N N51 1 0.3430 0.3305 0.8633 1
N N52 1 0.3475 0.3288 0.5339 1
N N53 1 0.3563 0.5868 0.6471 1
N N54 1 0.3567 0.6028 0.3110 1
N N55 1 0.3593 0.6002 0.9791 1
N N56 1 0.3908 0.6568 0.8111 1
N N57 1 0.3909 0.6538 0.1460 1
N N58 1 0.3916 0.6551 0.4786 1
N N59 1 0.5986 0.0628 0.6475 1
N N60 1 0.6080 0.0498 0.9800 1
N N61 1 0.6086 0.0465 0.3116 1
N N62 1 0.6521 0.6805 0.6972 1
N N63 1 0.6524 0.9613 0.1462 1
N N64 1 0.6534 0.9591 0.4775 1
N N65 1 0.6560 0.9592 0.8102 1
N N66 1 0.6642 0.6680 0.3725 1
N N67 1 0.6682 0.6664 0.0417 1
N N68 1 0.6754 0.3236 0.7339 1
N N69 1 0.6815 0.3126 0.2318 1
N N70 1 0.6834 0.3192 0.3991 1
N N71 1 0.6836 0.3130 0.8996 1
N N72 1 0.6903 0.3199 0.0677 1
N N73 1 0.6911 0.3185 0.5648 1
N N74 1 0.9840 0.6908 0.5663 1
N N75 1 0.9903 0.6886 0.9011 1
N N76 1 0.9927 0.6806 0.0732 1
N N77 1 0.9932 0.6783 0.2327 1
N N78 1 0.9934 0.6773 0.4052 1
N N79 1 0.9936 0.0140 0.3186 1
N N80 1 0.9965 0.0155 0.6527 1
N N81 1 0.9966 0.0130 0.9859 1
O O82 1 0.9472 0.3750 0.8124 1
O O83 1 0.9519 0.3775 0.4715 1
O O84 1 0.9559 0.3829 0.1484 1
] | 2.912 | 0.066 | 0.5412 | 0.0675 |
MP | Ba4Ta10CoO30 | data_[Ba8Ta20Co2O60]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.9085]
_cell_length_b [10.3384]
_cell_length_c [15.2346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ba4Ta10CoO30]
_chemical_formula_sum '[Ba8 Ta20 Co2 O60]'
_cell_volume [1245.5952]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.2443 1
Ba Ba1 2 0.0000 0.0000 0.6540 1
Ba Ba2 2 0.0000 0.5000 0.1524 1
Ba Ba3 2 0.0000 0.5000 0.7569 1
Ta Ta4 8 0.2476 0.3157 0.5799 1
Ta Ta5 8 0.2495 0.1821 0.8272 1
Ta Ta6 4 0.2497 0.5000 0.9509 1
Co Co7 2 0.0000 0.0000 0.9736 1
O O8 8 0.2119 0.1332 0.9493 1
O O9 8 0.2374 0.2485 0.1985 1
O O10 8 0.2383 0.3685 0.0451 1
O O11 8 0.2490 0.1311 0.3550 1
O O12 4 0.0000 0.1453 0.0828 1
O O13 4 0.0000 0.1792 0.8046 1
O O14 4 0.0000 0.3107 0.5718 1
O O15 4 0.0000 0.3233 0.3271 1
O O16 4 0.2245 0.5000 0.6225 1
O O17 4 0.2472 0.5000 0.2783 1
O O18 2 0.0000 0.0000 0.4558 1
O O19 2 0.0000 0.5000 0.9463 1
] | 2.431 | 0.0 | 0.4991 | 0.0 |
MP | Sr3B6O11F2 | data_[Sr6B12O22F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4654]
_cell_length_b [8.3340]
_cell_length_c [9.4928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sr3B6O11F2]
_chemical_formula_sum '[Sr6 B12 O22 F4]'
_cell_volume [500.8145]
_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 0.0188 0.2603 0.2367 1
Sr Sr1 2 0.4390 0.6141 0.4683 1
Sr Sr2 2 0.4545 0.1024 0.9504 1
B B3 2 0.0075 0.9425 0.4440 1
B B4 2 0.0689 0.6189 0.1430 1
B B5 2 0.1020 0.3965 0.9358 1
B B6 2 0.1047 0.1594 0.6271 1
B B7 2 0.2707 0.8771 0.2093 1
B B8 2 0.3274 0.4014 0.7341 1
O O9 2 0.0081 0.0651 0.7261 1
O O10 2 0.0521 0.7815 0.4493 1
O O11 2 0.0788 0.2204 0.9563 1
O O12 2 0.0901 0.9642 0.1645 1
O O13 2 0.1296 0.4719 0.0781 1
O O14 2 0.1585 0.0474 0.5153 1
O O15 2 0.1827 0.5045 0.6279 1
O O16 2 0.2729 0.7123 0.1973 1
O O17 2 0.2929 0.4311 0.8784 1
O O18 2 0.3047 0.2322 0.6935 1
O O19 2 0.4535 0.9591 0.2706 1
F F20 2 0.3383 0.8178 0.8965 1
F F21 2 0.3766 0.3329 0.3879 1
] | 5.391 | 0.0 | 0.692 | 0.0 |
MP | PbICl | data_[Pb4I4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3302]
_cell_length_b [4.6324]
_cell_length_c [9.8722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PbICl]
_chemical_formula_sum '[Pb4 I4 Cl4]'
_cell_volume [380.9538]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.2036 0.2500 0.1226 1
I I1 4 0.0321 0.7500 0.3303 1
Cl Cl2 4 0.1396 0.7500 0.9418 1
] | 2.716 | 0.068 | 0.5248 | 0.069 |
MP | TiSnO3 | data_[Ti1Sn1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9507]
_cell_length_b [3.9507]
_cell_length_c [3.9507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiSnO3]
_chemical_formula_sum '[Ti1 Sn1 O3]'
_cell_volume [61.6641]
_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 0.5000 0.5000 0.5000 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.045 | 0.16 | 0.3229 | 0.1324 |
MP | W(OF)2 | data_[W4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4937]
_cell_length_b [5.4829]
_cell_length_c [9.4935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [W(OF)2]
_chemical_formula_sum '[W4 O8 F8]'
_cell_volume [285.9545]
_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
[
W W0 4 0.0000 0.2798 0.2500 1
O O1 8 0.2486 0.4946 0.7500 1
F F2 8 0.0000 0.2412 0.0516 1
] | 1.776 | 0.003 | 0.4292 | 0.0058 |
MP | Nd6Mg(GeS7)2 | data_[Nd6Mg1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.2175]
_cell_length_b [10.2175]
_cell_length_c [5.8336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Nd6Mg(GeS7)2]
_chemical_formula_sum '[Nd6 Mg1 Ge2 S14]'
_cell_volume [527.4226]
_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
[
Nd Nd0 3 0.1079 0.3096 0.7467 1
Nd Nd1 3 0.4649 0.4395 0.2417 1
Mg Mg2 1 0.3333 0.6667 0.4667 1
Ge Ge3 1 0.0000 0.0000 0.3299 1
Ge Ge4 1 0.6667 0.3333 0.8254 1
S S5 3 0.0853 0.5733 0.7057 1
S S6 3 0.1758 0.4178 0.2288 1
S S7 3 0.2299 0.1462 0.4842 1
S S8 3 0.4369 0.1862 0.9789 1
S S9 1 0.0000 0.0000 0.9529 1
S S10 1 0.6667 0.3333 0.4475 1
] | 2.073 | 0.0 | 0.4631 | 0.0 |
MP | Gd3InO6 | data_[Gd18In6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.7539]
_cell_length_b [9.7539]
_cell_length_c [11.2463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Gd3InO6]
_chemical_formula_sum '[Gd18 In6 O36]'
_cell_volume [926.6062]
_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
[
Gd Gd0 18 0.0405 0.7743 0.7061 1
In In1 3 0.0000 0.0000 0.0000 1
In In2 3 0.0000 0.0000 0.5000 1
O O3 18 0.0279 0.8415 0.3757 1
O O4 18 0.0282 0.8148 0.9034 1
] | 3.06 | 0.01 | 0.5529 | 0.0152 |
MP | CsVI3 | data_[Cs2V2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.2898]
_cell_length_b [8.2898]
_cell_length_c [6.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsVI3]
_chemical_formula_sum '[Cs2 V2 I6]'
_cell_volume [414.4504]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.2500 1
V V1 2 0.0000 0.0000 0.0000 1
I I2 6 0.1583 0.3165 0.7500 1
] | 0.597 | 0.0 | 0.23 | 0.0 |
MP | InAgS2 | data_[In3Ag3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8220]
_cell_length_b [3.8220]
_cell_length_c [19.3991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [InAgS2]
_chemical_formula_sum '[In3 Ag3 S6]'
_cell_volume [245.4136]
_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
[
In In0 3 0.0000 0.0000 0.0000 1
Ag Ag1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2554 1
] | 0.109 | 0.09 | 0.0688 | 0.0857 |
MP | CuC3(OF)3 | data_[Cu8C24O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [C2/c]
_cell_length_a [13.9689]
_cell_length_b [8.8915]
_cell_length_c [10.3698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuC3(OF)3]
_chemical_formula_sum '[Cu8 C24 O24 F24]'
_cell_volume [1168.3239]
_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 8 0.0458 0.3803 0.9129 1
C C1 8 0.0515 0.1799 0.9172 1
C C2 8 0.1399 0.4327 0.2591 1
C C3 8 0.2229 0.3096 0.2725 1
O O4 8 0.0578 0.0509 0.9160 1
O O5 8 0.0785 0.4724 0.1332 1
O O6 8 0.1405 0.4763 0.3743 1
F F7 8 0.1761 0.1710 0.2528 1
F F8 8 0.1942 0.1898 0.5990 1
F F9 8 0.2386 0.1743 0.8277 1
] | 2.789 | 0.153 | 0.531 | 0.128 |
MP | Li4Ni3Sn(PO4)4 | data_[Li4Ni3Sn1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
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 [Pm]
_cell_length_a [4.7999]
_cell_length_b [6.0443]
_cell_length_c [10.6499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8741]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Ni3Sn(PO4)4]
_chemical_formula_sum '[Li4 Ni3 Sn1 P4 O16]'
_cell_volume [308.9372]
_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 0.0119 0.2516 0.9866 1
Li Li1 2 0.5013 0.2564 0.5184 1
Ni Ni2 1 0.0160 0.0000 0.7304 1
Ni Ni3 1 0.4842 0.0000 0.2140 1
Ni Ni4 1 0.5266 0.5000 0.7807 1
Sn Sn5 1 0.9939 0.5000 0.2805 1
P P6 1 0.0868 0.5000 0.6131 1
P P7 1 0.4368 0.5000 0.0709 1
P P8 1 0.5899 0.0000 0.9046 1
P P9 1 0.8769 0.0000 0.4126 1
O O10 2 0.2214 0.2933 0.6801 1
O O11 2 0.3166 0.2904 0.1398 1
O O12 2 0.7172 0.2001 0.3488 1
O O13 2 0.7257 0.2029 0.8342 1
O O14 1 0.1902 0.0000 0.3887 1
O O15 1 0.2138 0.5000 0.4798 1
O O16 1 0.2690 0.0000 0.8980 1
O O17 1 0.2958 0.5000 0.9382 1
O O18 1 0.7147 0.0000 0.0406 1
O O19 1 0.7554 0.5000 0.0663 1
O O20 1 0.7655 0.5000 0.6126 1
O O21 1 0.7951 0.0000 0.5538 1
] | 2.015 | 0.049 | 0.4568 | 0.0535 |
MP | Th2SeN2 | data_[Th2Se1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0456]
_cell_length_b [4.0456]
_cell_length_c [7.1997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Th2SeN2]
_chemical_formula_sum '[Th2 Se1 N2]'
_cell_volume [102.0481]
_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
[
Th Th0 2 0.3333 0.6667 0.2965 1
Se Se1 1 0.0000 0.0000 0.0000 1
N N2 2 0.3333 0.6667 0.6262 1
] | 1.359 | 0.0 | 0.3736 | 0.0 |
MP | Hf2ZnTc | data_[Hf4Zn2Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3692]
_cell_length_b [10.9559]
_cell_length_c [15.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2ZnTc]
_chemical_formula_sum '[Hf4 Zn2 Tc2]'
_cell_volume [1757.3120]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2149 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Tc Tc2 2 0.0000 0.5000 0.5000 1
] | 0.126 | 3.464 | 0.0767 | 0.8405 |
MP | MnAl2P2(HO)18 | data_[Mn2Al4P4H36O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0735]
_cell_length_b [10.2552]
_cell_length_c [10.6073]
_cell_angle_alpha [107.8951]
_cell_angle_beta [90.1487]
_cell_angle_gamma [110.0018]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnAl2P2(HO)18]
_chemical_formula_sum '[Mn2 Al4 P4 H36 O36]'
_cell_volume [683.0455]
_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 0.3697 0.7305 0.4895 1
Al Al1 2 0.2591 0.7484 0.9963 1
Al Al2 1 0.0000 0.0000 0.0000 1
Al Al3 1 0.5000 0.5000 0.0000 1
P P4 2 0.1346 0.5389 0.1723 1
P P5 2 0.4333 0.0922 0.1815 1
H H6 2 0.0617 0.8167 0.5950 1
H H7 2 0.0734 0.8215 0.2580 1
H H8 2 0.0803 0.2587 0.0220 1
H H9 2 0.0881 0.5302 0.6140 1
H H10 2 0.1008 0.8734 0.4670 1
H H11 2 0.1042 0.0563 0.7841 1
H H12 2 0.1464 0.3851 0.3299 1
H H13 2 0.1724 0.2309 0.2601 1
H H14 2 0.1870 0.9898 0.3351 1
H H15 2 0.2229 0.4455 0.8287 1
H H16 2 0.2705 0.6665 0.7077 1
H H17 2 0.2922 0.3299 0.4759 1
H H18 2 0.2954 0.0358 0.8551 1
H H19 2 0.3478 0.3483 0.7443 1
H H20 2 0.3651 0.0496 0.6085 1
H H21 2 0.4020 0.4667 0.6003 1
H H22 2 0.4183 0.2729 0.0443 1
H H23 2 0.4423 0.8508 0.2837 1
O O24 2 0.0477 0.8250 0.9927 1
O O25 2 0.0544 0.9074 0.3244 1
O O26 2 0.0914 0.5601 0.8762 1
O O27 2 0.1394 0.2916 0.3434 1
O O28 2 0.1476 0.0155 0.8482 1
O O29 2 0.1672 0.5605 0.3235 1
O O30 2 0.1691 0.8644 0.5454 1
O O31 2 0.1747 0.6899 0.1523 1
O O32 2 0.2288 0.5933 0.6136 1
O O33 2 0.2497 0.1140 0.1189 1
O O34 2 0.2716 0.4606 0.0948 1
O O35 2 0.3083 0.3866 0.8334 1
O O36 2 0.3654 0.7992 0.8419 1
O O37 2 0.3877 0.3637 0.5603 1
O O38 2 0.4232 0.1242 0.3323 1
O O39 2 0.4337 0.9341 0.1169 1
O O40 2 0.4718 0.6736 0.9970 1
O O41 2 0.4778 0.1460 0.6391 1
] | 4.088 | 0.025 | 0.6231 | 0.0315 |
MP | GeC | data_[Ge2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.2433]
_cell_length_b [3.2433]
_cell_length_c [5.3357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [GeC]
_chemical_formula_sum '[Ge2 C2]'
_cell_volume [48.6051]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 2 0.3333 0.6667 0.3749 1
C C1 2 0.3333 0.6667 0.0001 1
] | 2.376 | 0.443 | 0.4939 | 0.2729 |
MP | Sr(GaAs)2 | data_[Sr4Ga8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [9.6846]
_cell_length_b [4.0982]
_cell_length_c [12.6500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sr(GaAs)2]
_chemical_formula_sum '[Sr4 Ga8 As8]'
_cell_volume [499.6662]
_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 2 0.1983 0.5000 0.7779 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Sr Sr2 1 0.5000 0.0000 0.0000 1
Ga Ga3 2 0.1085 0.0000 0.0634 1
Ga Ga4 2 0.1966 0.5000 0.3248 1
Ga Ga5 2 0.3955 0.5000 0.2195 1
Ga Ga6 2 0.3994 0.0000 0.5542 1
As As7 2 0.0517 0.0000 0.2582 1
As As8 2 0.2423 0.5000 0.5260 1
As As9 2 0.2608 0.5000 0.0333 1
As As10 2 0.4465 0.0000 0.7551 1
] | 0.156 | 0.0 | 0.0901 | 0.0 |
MP | Gd3Si2Cl5O6 | data_[Gd12Si8Cl20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7221]
_cell_length_b [10.5531]
_cell_length_c [11.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Gd3Si2Cl5O6]
_chemical_formula_sum '[Gd12 Si8 Cl20 O24]'
_cell_volume [1308.8312]
_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
[
Gd Gd0 8 0.1677 0.2488 0.6690 1
Gd Gd1 4 0.2500 0.2500 0.0000 1
Si Si2 8 0.0356 0.1452 0.1430 1
Cl Cl3 8 0.1052 0.2206 0.4206 1
Cl Cl4 4 0.1209 0.5000 0.6439 1
Cl Cl5 4 0.1843 0.5000 0.9960 1
Cl Cl6 4 0.2229 0.0000 0.6631 1
O O7 8 0.0875 0.2171 0.8278 1
O O8 8 0.1737 0.2163 0.1720 1
O O9 4 0.0000 0.1451 0.0000 1
O O10 4 0.0466 0.0000 0.1906 1
] | 2.531 | 0.0 | 0.5084 | 0.0 |
MP | Li7Cu2N3 | data_[Li21Cu6N9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.3958]
_cell_length_b [6.3958]
_cell_length_c [11.1544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li7Cu2N3]
_chemical_formula_sum '[Li21 Cu6 N9]'
_cell_volume [395.1558]
_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 0.0000 0.3339 0.5000 1
Li Li1 3 0.0000 0.0000 0.0000 1
Cu Cu2 6 0.0000 0.0000 0.3341 1
N N3 6 0.0000 0.0000 0.1680 1
N N4 3 -0.0000 -0.0000 0.5000 1
] | 0.321 | 0.0 | 0.1518 | 0.0 |
MP | ZnS | data_[Zn2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8483]
_cell_length_b [3.8483]
_cell_length_c [6.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn2 S2]'
_cell_volume [81.0225]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.3333 0.6667 0.5001 1
S S1 2 0.3333 0.6667 0.1259 1
] | 2.07 | 0.003 | 0.4628 | 0.0058 |
MP | KNaZnO2 | data_[K4Na4Zn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1121]
_cell_length_b [9.7972]
_cell_length_c [5.6199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KNaZnO2]
_chemical_formula_sum '[K4 Na4 Zn4 O8]'
_cell_volume [314.7726]
_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 0.0000 0.1238 0.2500 1
Na Na1 4 0.0000 0.2294 0.7500 1
Zn Zn2 4 0.0000 0.4897 0.2500 1
O O3 8 0.1808 0.3928 0.1328 1
] | 1.779 | 0.0 | 0.4296 | 0.0 |
MP | CaCo(SiO3)2 | data_[Ca4Co4Si8O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9286]
_cell_length_b [9.0386]
_cell_length_c [5.3204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaCo(SiO3)2]
_chemical_formula_sum '[Ca4 Co4 Si8 O24]'
_cell_volume [459.4506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2966 0.2500 1
Co Co1 4 0.0000 0.0938 0.7500 1
Si Si2 8 0.2129 0.4075 0.7689 1
O O3 8 0.1173 0.0888 0.1464 1
O O4 8 0.1378 0.2516 0.6769 1
O O5 8 0.1500 0.4816 0.0045 1
] | 1.174 | 0.011 | 0.3448 | 0.0164 |
MP | Ba(InTe2)2 | data_[Ba4In8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [7.2493]
_cell_length_b [12.3361]
_cell_length_c [12.4251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Ba(InTe2)2]
_chemical_formula_sum '[Ba4 In8 Te16]'
_cell_volume [1111.1493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
In In1 8 0.0013 0.2391 0.0000 1
Te Te2 8 0.2316 0.4272 0.5000 1
Te Te3 8 0.2500 0.2500 0.1775 1
] | 0.964 | 0.0 | 0.3083 | 0.0 |
MP | Bi7(O2F3)3 | data_[Bi56O48F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [11.7828]
_cell_length_b [40.1485]
_cell_length_c [5.7602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Bi7(O2F3)3]
_chemical_formula_sum '[Bi56 O48 F72]'
_cell_volume [2724.9159]
_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
[
Bi Bi0 8 0.1018 0.1066 0.2852 1
Bi Bi1 8 0.1027 0.3223 0.7087 1
Bi Bi2 8 0.1034 0.3935 0.2781 1
Bi Bi3 8 0.1068 0.4646 0.7385 1
Bi Bi4 8 0.1073 0.0352 0.7396 1
Bi Bi5 8 0.1080 0.1769 0.7398 1
Bi Bi6 8 0.1137 0.2504 0.3040 1
O O7 8 0.0043 0.0725 0.0197 1
O O8 8 0.0059 0.4280 0.0201 1
O O9 8 0.0060 0.3547 0.9979 1
O O10 8 0.0110 0.2159 0.0163 1
O O11 8 0.0112 0.1437 0.9950 1
O O12 4 0.0000 0.0000 0.4917 1
O O13 4 0.0000 0.0000 0.9911 1
F F14 8 0.0172 0.2851 0.0176 1
F F15 8 0.1888 0.2495 0.6749 1
F F16 8 0.1896 0.1933 0.3667 1
F F17 8 0.1928 0.3069 0.3480 1
F F18 8 0.2086 0.3705 0.6166 1
F F19 8 0.2131 0.1302 0.6380 1
F F20 8 0.2268 0.0643 0.4291 1
F F21 8 0.2277 0.4357 0.4242 1
F F22 8 0.2496 0.0001 0.0647 1
] | 2.823 | 0.025 | 0.5339 | 0.0315 |
MP | K2NiO2 | data_[K4Ni2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9796]
_cell_length_b [3.9796]
_cell_length_c [13.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2NiO2]
_chemical_formula_sum '[K4 Ni2 O4]'
_cell_volume [207.3933]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3405 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1316 1
] | 0.577 | 0.0 | 0.2251 | 0.0 |
MP | Fe2As2PbO10 | data_[Fe16As16Pb8O80]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [7.8417]
_cell_length_b [16.9255]
_cell_length_c [11.9631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Fe2As2PbO10]
_chemical_formula_sum '[Fe16 As16 Pb8 O80]'
_cell_volume [1587.7915]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 16 0.1317 0.3750 0.3696 1
As As1 8 0.0000 0.2117 0.2500 1
As As2 8 0.2319 0.4598 0.0000 1
Pb Pb3 4 0.0000 0.0000 0.2500 1
Pb Pb4 4 0.2500 0.2500 0.0000 1
O O5 16 0.0078 0.2737 0.1346 1
O O6 16 0.1771 0.8477 0.2433 1
O O7 16 0.2498 0.4805 0.3827 1
O O8 8 0.0000 0.4129 0.2500 1
O O9 8 0.0330 0.4127 0.0000 1
O O10 8 0.1165 0.1113 0.0000 1
O O11 8 0.2406 0.3393 0.5000 1
] | 0.021 | 0.129 | 0.019 | 0.1127 |
MP | Mg2InW3S8 | data_[Mg6In3W9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.0349]
_cell_length_b [7.0349]
_cell_length_c [19.6482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg2InW3S8]
_chemical_formula_sum '[Mg6 In3 W9 S24]'
_cell_volume [842.0975]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.1377 1
Mg Mg1 3 0.0000 0.0000 0.8799 1
In In2 3 0.0000 0.0000 0.4862 1
W W3 9 0.1970 0.3939 0.3352 1
S S4 9 0.0286 0.5143 0.2531 1
S S5 9 0.1690 0.3380 0.0675 1
S S6 3 0.0000 0.0000 0.2713 1
S S7 3 0.0000 0.0000 0.7554 1
] | 0.06 | 0.236 | 0.0434 | 0.176 |
MP | NaFe9Si6B3H3O31 | data_[Na3Fe27Si18B9H9O93]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
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 [R3m]
_cell_length_a [16.4758]
_cell_length_b [16.4758]
_cell_length_c [7.6716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaFe9Si6B3H3O31]
_chemical_formula_sum '[Na3 Fe27 Si18 B9 H9 O93]'
_cell_volume [1803.4921]
_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 0.4621 1
Fe Fe1 18 0.0683 0.3663 0.5089 1
Fe Fe2 9 0.1233 0.0617 0.8752 1
Si Si3 18 0.1469 0.6679 0.8930 1
B B4 9 0.1090 0.8910 0.6880 1
H H5 9 0.2107 0.4214 0.2845 1
O O6 18 0.0019 0.2798 0.3027 1
O O7 18 0.0603 0.2651 0.6699 1
O O8 18 0.1504 0.6750 0.6806 1
O O9 9 0.0608 0.9392 0.7260 1
O O10 9 0.0906 0.1812 0.2951 1
O O11 9 0.1811 0.0906 0.3110 1
O O12 9 0.2072 0.7928 0.4109 1
O O13 3 0.0000 0.0000 0.9969 1
] | 0.02 | 0.014 | 0.0183 | 0.0199 |
MP | RbCaI3 | data_[Rb4Ca4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5091]
_cell_length_b [4.7331]
_cell_length_c [17.6706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbCaI3]
_chemical_formula_sum '[Rb4 Ca4 I12]'
_cell_volume [878.9484]
_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 0.0790 0.7500 0.6734 1
Ca Ca1 4 0.1632 0.2500 0.9415 1
I I2 4 0.0273 0.2500 0.1040 1
I I3 4 0.1668 0.2500 0.5040 1
I I4 4 0.2056 0.7500 0.2866 1
] | 3.598 | 0.0 | 0.5919 | 0.0 |
MP | Al4Zn3Cr2O12 | data_[Al16Zn12Cr8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.4241]
_cell_length_b [5.8144]
_cell_length_c [8.2803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al4Zn3Cr2O12]
_chemical_formula_sum '[Al16 Zn12 Cr8 O48]'
_cell_volume [850.3529]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.0843 0.2509 0.3326 1
Al Al1 4 0.1670 0.5000 0.1666 1
Al Al2 4 0.2500 0.2500 0.0000 1
Zn Zn3 4 0.0835 0.0000 0.9590 1
Zn Zn4 4 0.0841 0.5000 0.7125 1
Zn Zn5 4 0.2493 0.5000 0.6236 1
Cr Cr6 4 0.1676 0.0000 0.6668 1
Cr Cr7 2 0.0000 0.0000 0.5000 1
Cr Cr8 2 0.0000 0.5000 0.0000 1
O O9 8 0.0837 0.2328 0.5636 1
O O10 8 0.0868 0.2754 0.1031 1
O O11 8 0.2467 0.2740 0.2295 1
O O12 4 0.0109 0.0000 0.2665 1
O O13 4 0.0114 0.5000 0.2538 1
O O14 4 0.1559 0.0000 0.4129 1
O O15 4 0.1580 0.5000 0.3925 1
O O16 4 0.1761 0.5000 0.9403 1
O O17 4 0.1778 0.0000 0.9199 1
] | 3.54 | 0.002 | 0.5879 | 0.0042 |
MP | MnSiN2 | data_[Mn4Si4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.3217]
_cell_length_b [6.5315]
_cell_length_c [5.1227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MnSiN2]
_chemical_formula_sum '[Mn4 Si4 N8]'
_cell_volume [178.0577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0804 0.6239 0.0015 1
Si Si1 4 0.0681 0.1253 0.0066 1
N N2 4 0.0481 0.0924 0.3473 1
N N3 4 0.1136 0.6589 0.4185 1
] | 0.526 | 0.13 | 0.212 | 0.1133 |
MP | RbSn2Br5 | data_[Rb4Sn8Br20]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5390]
_cell_length_b [8.5390]
_cell_length_c [15.2706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RbSn2Br5]
_chemical_formula_sum '[Rb4 Sn8 Br20]'
_cell_volume [1113.4617]
_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 0.0000 0.0000 0.2500 1
Sn Sn1 8 0.1792 0.3208 0.5000 1
Br Br2 16 0.1609 0.3391 0.1313 1
Br Br3 4 0.0000 0.0000 0.0000 1
] | 2.388 | 0.011 | 0.495 | 0.0164 |
MP | Na4FeNi(PO4)3 | data_[Na24Fe6Ni6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.9613]
_cell_length_b [8.9613]
_cell_length_c [21.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na4FeNi(PO4)3]
_chemical_formula_sum '[Na24 Fe6 Ni6 P18 O72]'
_cell_volume [1502.8952]
_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
[
Na Na0 18 0.0343 0.3382 0.0823 1
Na Na1 6 0.0000 0.0000 0.4980 1
Fe Fe2 6 0.0000 0.0000 0.1491 1
Ni Ni3 6 0.0000 0.0000 0.3515 1
P P4 18 0.0008 0.7052 0.7510 1
O O5 18 0.0164 0.1898 0.9139 1
O O6 18 0.0240 0.2079 0.1920 1
O O7 18 0.1441 0.4573 0.9756 1
O O8 18 0.1673 0.6887 0.7524 1
] | 2.125 | 0.009 | 0.4686 | 0.014 |
MP | V2Cd3O8 | data_[V4Cd6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [7.0645]
_cell_length_b [5.4202]
_cell_length_c [10.0507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [V2Cd3O8]
_chemical_formula_sum '[V4 Cd6 O16]'
_cell_volume [384.8516]
_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 0.2413 0.1816 1
V V1 2 0.5000 0.2560 0.8200 1
Cd Cd2 4 0.2599 0.2500 0.5016 1
Cd Cd3 2 0.0000 0.2495 0.8495 1
O O4 4 0.1909 0.1001 0.1144 1
O O5 4 0.2907 0.3956 0.8796 1
O O6 2 0.0000 0.1692 0.3606 1
O O7 2 0.0000 0.4371 0.6354 1
O O8 2 0.5000 0.0504 0.3684 1
O O9 2 0.5000 0.2959 0.6468 1
] | 2.471 | 0.022 | 0.5029 | 0.0285 |
MP | SrTh(PS4)2 | data_[Sr4Th4P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [11.2424]
_cell_length_b [11.2424]
_cell_length_c [9.7644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [SrTh(PS4)2]
_chemical_formula_sum '[Sr4 Th4 P8 S32]'
_cell_volume [1234.1375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Th Th1 4 0.0000 0.0000 0.2500 1
P P2 8 0.0353 0.7592 0.5000 1
S S3 16 0.0693 0.2341 0.3271 1
S S4 8 0.0833 0.1333 0.0000 1
S S5 8 0.1102 0.6342 0.0000 1
] | 2.255 | 0.0 | 0.482 | 0.0 |
MP | Rb2LiHoCl6 | data_[Rb8Li4Ho4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4237]
_cell_length_b [10.4237]
_cell_length_c [10.4237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2LiHoCl6]
_chemical_formula_sum '[Rb8 Li4 Ho4 Cl24]'
_cell_volume [1132.5619]
_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 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Ho Ho2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2518 1
] | 5.19 | 0.003 | 0.6825 | 0.0058 |
MP | Gd(LuS2)3 | data_[Gd2Lu6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8990]
_cell_length_b [3.8991]
_cell_length_c [11.1429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Gd(LuS2)3]
_chemical_formula_sum '[Gd2 Lu6 S12]'
_cell_volume [447.8838]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.4531 0.2500 0.8063 1
Lu Lu1 2 0.0622 0.2500 0.6672 1
Lu Lu2 2 0.1813 0.7500 0.0016 1
Lu Lu3 2 0.3393 0.2500 0.4144 1
S S4 2 0.0229 0.2500 0.8877 1
S S5 2 0.1046 0.2500 0.4396 1
S S6 2 0.2385 0.7500 0.7736 1
S S7 2 0.3047 0.7500 0.2508 1
S S8 2 0.3845 0.2500 0.0365 1
S S9 2 0.4183 0.7500 0.5945 1
] | 1.003 | 0.023 | 0.3154 | 0.0295 |
MP | NaLaMnWO6 | data_[Na2La2Mn2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6394]
_cell_length_b [5.7112]
_cell_length_c [8.1067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaLaMnWO6]
_chemical_formula_sum '[Na2 La2 Mn2 W2 O12]'
_cell_volume [261.0950]
_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 0.2537 0.2740 0.4998 1
La La1 2 0.2428 0.2130 0.9999 1
Mn Mn2 2 0.2502 0.7496 0.7376 1
W W3 2 0.2541 0.7560 0.2609 1
O O4 2 0.0212 0.4596 0.8069 1
O O5 2 0.0489 0.4904 0.1916 1
O O6 2 0.1653 0.7286 0.4819 1
O O7 2 0.3360 0.7797 0.0098 1
O O8 2 0.4282 0.0452 0.2825 1
O O9 2 0.4657 0.0705 0.7226 1
] | 2.032 | 0.0 | 0.4587 | 0.0 |
MP | Mg2Al3CrS8 | data_[Mg6Al9Cr3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2177]
_cell_length_b [7.2177]
_cell_length_c [17.7781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2Al3CrS8]
_chemical_formula_sum '[Mg6 Al9 Cr3 S24]'
_cell_volume [802.0753]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.0000 0.1255 1
Al Al1 9 0.0000 0.5000 0.0000 1
Cr Cr2 3 0.0000 0.0000 0.5000 1
S S3 18 0.0334 0.5167 0.2540 1
S S4 6 0.0000 0.0000 0.2618 1
] | 1.598 | 0.014 | 0.4068 | 0.0199 |
MP | Ba2GeO4 | data_[Ba24Ge12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [23.1552]
_cell_length_b [10.5578]
_cell_length_c [6.1504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ba2GeO4]
_chemical_formula_sum '[Ba24 Ge12 O48]'
_cell_volume [1503.5645]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0021 0.2993 0.7885 1
Ba Ba1 4 0.0544 0.9216 0.7815 1
Ba Ba2 4 0.1104 0.4208 0.2632 1
Ba Ba3 4 0.1647 0.7991 0.2353 1
Ba Ba4 4 0.1691 0.1960 0.7445 1
Ba Ba5 4 0.2201 0.5754 0.7346 1
Ge Ge6 4 0.0727 0.5825 0.7539 1
Ge Ge7 4 0.0944 0.0831 0.2796 1
Ge Ge8 4 0.2410 0.9137 0.7438 1
O O9 4 0.0005 0.4437 0.1815 1
O O10 4 0.0573 0.9350 0.3222 1
O O11 4 0.0707 0.1935 0.4812 1
O O12 4 0.0735 0.1400 0.0185 1
O O13 4 0.0819 0.6926 0.9702 1
O O14 4 0.1075 0.6404 0.5111 1
O O15 4 0.1087 0.4364 0.8200 1
O O16 4 0.1667 0.9335 0.8083 1
O O17 4 0.1697 0.0600 0.3115 1
O O18 4 0.2242 0.5618 0.1792 1
O O19 4 0.2247 0.3606 0.4894 1
O O20 4 0.2472 0.3028 0.0304 1
] | 3.798 | 0.0 | 0.6051 | 0.0 |
MP | ZnGaNO | data_[Zn2Ga2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.2700]
_cell_length_b [5.6237]
_cell_length_c [5.3047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ZnGaNO]
_chemical_formula_sum '[Zn2 Ga2 N2 O2]'
_cell_volume [97.5503]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.5000 0.1784 0.4900 1
Ga Ga1 2 0.0000 0.3479 0.0075 1
N N2 2 0.0000 0.3394 0.3665 1
O O3 2 0.5000 0.1784 0.8900 1
] | 0.314 | 0.058 | 0.1495 | 0.061 |
MP | RbYMg14O16 | data_[Rb1Y1Mg14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.7791]
_cell_length_b [8.7791]
_cell_length_c [4.5053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbYMg14O16]
_chemical_formula_sum '[Rb1 Y1 Mg14 O16]'
_cell_volume [347.2325]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.0000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2635 0.5000 1
Mg Mg3 4 0.2485 0.5000 0.5000 1
Mg Mg4 4 0.2559 0.2559 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
O O6 4 0.0000 0.2540 0.0000 1
O O7 4 0.2201 0.5000 0.0000 1
O O8 4 0.2478 0.2478 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.442 | 0.219 | 0.1889 | 0.1667 |
MP | LiFe2(CO3)3 | data_[Li1Fe2C3O9]
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 [Pm]
_cell_length_a [5.8738]
_cell_length_b [4.9836]
_cell_length_c [6.0827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiFe2(CO3)3]
_chemical_formula_sum '[Li1 Fe2 C3 O9]'
_cell_volume [168.9370]
_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 0.2256 0.5000 0.8104 1
Fe Fe1 1 0.0774 0.0000 0.0894 1
Fe Fe2 1 0.4085 0.5000 0.3970 1
C C3 1 0.1499 0.0000 0.5508 1
C C4 1 0.5399 0.0000 0.1359 1
C C5 1 0.7572 0.5000 0.7575 1
O O6 2 0.1635 0.2233 0.4418 1
O O7 2 0.4208 0.2224 0.1474 1
O O8 1 0.1109 0.0000 0.7441 1
O O9 1 0.5368 0.5000 0.7636 1
O O10 1 0.7370 0.0000 0.0994 1
O O11 1 0.7648 0.5000 0.5435 1
O O12 1 0.9458 0.5000 0.9317 1
] | 1.674 | 0.141 | 0.4166 | 0.1204 |
MP | BNF8 | data_[B4N4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.2192]
_cell_length_b [9.9927]
_cell_length_c [9.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BNF8]
_chemical_formula_sum '[B4 N4 F32]'
_cell_volume [513.2743]
_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
[
B B0 4 0.1039 0.0094 0.7500 1
N N1 4 0.4769 0.2500 0.0000 1
F F2 8 0.1973 0.5554 0.1319 1
F F3 8 0.3282 0.1605 0.0642 1
F F4 8 0.3748 0.6859 0.5906 1
F F5 4 0.1687 0.5062 0.7500 1
F F6 4 0.1861 0.1452 0.7500 1
] | 3.058 | 0.0 | 0.5528 | 0.0 |
MP | BaCuSF | data_[Ba2Cu2S2F2]
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
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1299]
_cell_length_b [4.1299]
_cell_length_c [9.1065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaCuSF]
_chemical_formula_sum '[Ba2 Cu2 S2 F2]'
_cell_volume [155.3225]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.8199 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
S S2 2 0.0000 0.5000 0.3565 1
F F3 2 0.0000 0.0000 0.0000 1
] | 1.622 | 0.004 | 0.4099 | 0.0073 |
MP | Li3MnCoNiO6 | data_[Li6Mn2Co2Ni2O12]
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
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0406]
_cell_length_b [8.8542]
_cell_length_c [5.1196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3MnCoNiO6]
_chemical_formula_sum '[Li6 Mn2 Co2 Ni2 O12]'
_cell_volume [216.2358]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.1665 0.5000 1
Li Li1 2 0.0000 0.4996 0.5000 1
Li Li2 2 0.0000 0.8343 0.5000 1
Mn Mn3 2 0.0000 0.3339 0.0000 1
Co Co4 2 0.0000 0.6647 0.0000 1
Ni Ni5 2 0.0000 0.9999 0.0000 1
O O6 4 0.2273 0.4923 0.2309 1
O O7 4 0.2406 0.3304 0.7742 1
O O8 4 0.2451 0.1778 0.2255 1
] | 1.108 | 0.049 | 0.3338 | 0.0535 |
MP | Ba4TiP4 | data_[Ba32Ti8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [13.2773]
_cell_length_b [13.2773]
_cell_length_c [13.2773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Ba4TiP4]
_chemical_formula_sum '[Ba32 Ti8 P32]'
_cell_volume [2340.6135]
_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
[
Ba Ba0 24 0.0912 0.1365 0.6491 1
Ba Ba1 8 0.1493 0.1493 0.1493 1
Ti Ti2 6 0.0000 0.5000 0.2500 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
P P4 24 0.1037 0.3895 0.6500 1
P P5 8 0.1046 0.1046 0.8954 1
] | 1.064 | 0.0 | 0.3263 | 0.0 |
MP | SnCl2 | data_[Sn8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9628]
_cell_length_b [4.3429]
_cell_length_c [16.3137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnCl2]
_chemical_formula_sum '[Sn8 Cl16]'
_cell_volume [705.8447]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0565 0.2389 0.3624 1
Sn Sn1 4 0.4435 0.2280 0.1125 1
Cl Cl2 4 0.0811 0.2485 0.0736 1
Cl Cl3 4 0.1437 0.7497 0.2428 1
Cl Cl4 4 0.3562 0.7455 0.4925 1
Cl Cl5 4 0.4187 0.2439 0.3234 1
] | 3.1 | 0.0 | 0.556 | 0.0 |
MP | Mn(NO3)2 | data_[Mn4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.8231]
_cell_length_b [7.8231]
_cell_length_c [7.8231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Mn(NO3)2]
_chemical_formula_sum '[Mn4 N8 O24]'
_cell_volume [478.7816]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
N N1 8 0.1690 0.6690 0.8310 1
O O2 24 0.0517 0.7199 0.3248 1
] | 2.761 | 0.0 | 0.5286 | 0.0 |
MP | K2MnH4(Cl2O)2 | data_[K4Mn2H8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.4472]
_cell_length_b [7.4472]
_cell_length_c [8.3183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K2MnH4(Cl2O)2]
_chemical_formula_sum '[K4 Mn2 H8 Cl8 O4]'
_cell_volume [461.3389]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
H H2 8 0.0749 0.0749 0.6631 1
Cl Cl3 8 0.2437 0.7563 0.9915 1
O O4 4 0.0000 0.0000 0.2661 1
] | 3.648 | 0.024 | 0.5952 | 0.0305 |
MP | TbH(CO2)3 | data_[Tb4H4C12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [Pnma]
_cell_length_a [7.1738]
_cell_length_b [10.6198]
_cell_length_c [6.6215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbH(CO2)3]
_chemical_formula_sum '[Tb4 H4 C12 O24]'
_cell_volume [504.4568]
_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
[
Tb Tb0 4 0.1968 0.7500 0.6328 1
H H1 4 0.2288 0.2500 0.6166 1
C C2 8 0.0938 0.0206 0.4522 1
C C3 4 0.1186 0.7500 0.1288 1
O O4 8 0.0885 0.1238 0.3523 1
O O5 8 0.2341 0.5474 0.4792 1
O O6 4 0.0271 0.7500 0.9621 1
O O7 4 0.0472 0.7500 0.3020 1
] | 3.329 | 0.0 | 0.5731 | 0.0 |
MP | Li2TiPO4F | data_[Li4Ti2P2O8F2]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4165]
_cell_length_b [5.4804]
_cell_length_c [7.3527]
_cell_angle_alpha [105.6820]
_cell_angle_beta [105.9545]
_cell_angle_gamma [95.8638]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2TiPO4F]
_chemical_formula_sum '[Li4 Ti2 P2 O8 F2]'
_cell_volume [198.3371]
_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 0.0094 0.5045 0.5211 1
Li Li1 1 0.4234 0.7666 0.8485 1
Li Li2 1 0.5467 0.1872 0.1596 1
Li Li3 1 0.8745 0.5387 0.1517 1
Ti Ti4 1 0.0073 0.0134 0.5031 1
Ti Ti5 1 0.9986 0.0021 0.9974 1
P P6 1 0.3790 0.6629 0.2377 1
P P7 1 0.6248 0.3393 0.7557 1
O O8 1 0.2163 0.7304 0.3829 1
O O9 1 0.2652 0.3811 0.1014 1
O O10 1 0.3328 0.3352 0.6531 1
O O11 1 0.3486 0.8534 0.1107 1
O O12 1 0.6548 0.1563 0.8904 1
O O13 1 0.6752 0.6800 0.3404 1
O O14 1 0.7410 0.6204 0.9023 1
O O15 1 0.7724 0.2681 0.6034 1
F F16 1 0.0896 0.8275 0.7288 1
F F17 1 0.9088 0.2051 0.2704 1
] | 0.01 | 0.271 | 0.0106 | 0.1943 |
MP | LiZn2Co | data_[Li2Zn4Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1371]
_cell_length_b [10.1865]
_cell_length_c [14.6218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiZn2Co]
_chemical_formula_sum '[Li2 Zn4 Co2]'
_cell_volume [1509.8717]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.2404 0.5000 0.5000 1
Co Co2 2 0.0000 0.5000 0.5000 1
] | 0.75 | 1.545 | 0.2653 | 0.5766 |
MP | KGd(PO3)4 | data_[K2Gd2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3586]
_cell_length_b [8.5262]
_cell_length_c [7.9977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KGd(PO3)4]
_chemical_formula_sum '[K2 Gd2 P8 O24]'
_cell_volume [501.6005]
_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 0.2680 0.4383 0.7208 1
Gd Gd1 2 0.2372 0.7505 0.2413 1
P P2 2 0.0040 0.9034 0.6163 1
P P3 2 0.0976 0.1741 0.1029 1
P P4 2 0.3850 0.0013 0.5973 1
P P5 2 0.4356 0.3763 0.0983 1
O O6 2 0.0132 0.7941 0.7798 1
O O7 2 0.0266 0.2058 0.9280 1
O O8 2 0.0327 0.8056 0.4629 1
O O9 2 0.0861 0.0123 0.1741 1
O O10 2 0.1621 0.5057 0.3850 1
O O11 2 0.1770 0.0148 0.6537 1
O O12 2 0.3079 0.2245 0.1198 1
O O13 2 0.3239 0.5222 0.0748 1
O O14 2 0.3914 0.9415 0.4215 1
O O15 2 0.4321 0.8427 0.0370 1
O O16 2 0.4608 0.8645 0.7217 1
O O17 2 0.4746 0.1541 0.6410 1
] | 3.234 | 0.001 | 0.5661 | 0.0024 |
MP | BaH2 | data_[Ba2H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4559]
_cell_length_b [4.4559]
_cell_length_c [6.0604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaH2]
_chemical_formula_sum '[Ba2 H4]'
_cell_volume [104.2080]
_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 0.3333 0.6667 0.2500 1
H H1 2 0.0000 0.0000 0.0000 1
H H2 2 0.3333 0.6667 0.7500 1
] | 1.646 | 0.026 | 0.413 | 0.0325 |
MP | CrH15N6Cl2O | data_[Cr2H30N12Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0231]
_cell_length_b [10.6825]
_cell_length_c [7.0387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CrH15N6Cl2O]
_chemical_formula_sum '[Cr2 H30 N12 Cl4 O2]'
_cell_volume [526.0173]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.2023 0.7500 0.2021 1
H H1 4 0.0750 0.1722 0.5951 1
H H2 4 0.0808 0.5167 0.2402 1
H H3 4 0.2401 0.5172 0.0801 1
H H4 4 0.3125 0.5162 0.3105 1
H H5 4 0.4029 0.6723 0.9234 1
H H6 4 0.4152 0.6724 0.5176 1
H H7 2 0.0761 0.7500 0.5558 1
H H8 2 0.4419 0.2500 0.6148 1
H H9 2 0.4436 0.2500 0.9280 1
N N10 4 0.2115 0.5517 0.2110 1
N N11 2 0.0117 0.7500 0.4196 1
N N12 2 0.0120 0.7500 0.0120 1
N N13 2 0.4189 0.7500 0.0104 1
N N14 2 0.4244 0.7500 0.4320 1
Cl Cl15 4 0.2837 0.5024 0.7153 1
O O16 2 0.1165 0.2500 0.1156 1
] | 2.358 | 0.062 | 0.4921 | 0.0643 |
MP | K2B10H9O | data_[K8B40H36O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [7.0516]
_cell_length_b [13.3709]
_cell_length_c [11.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2B10H9O]
_chemical_formula_sum '[K8 B40 H36 O4]'
_cell_volume [1079.2670]
_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 0.2698 0.1086 0.5657 1
K K1 4 0.3040 0.6493 0.3883 1
B B2 4 0.0474 0.5173 0.5666 1
B B3 4 0.0525 0.0434 0.8080 1
B B4 4 0.0784 0.6347 0.7848 1
B B5 4 0.0884 0.5021 0.8252 1
B B6 4 0.1132 0.6324 0.6340 1
B B7 4 0.1213 0.0557 0.1902 1
B B8 4 0.2688 0.5829 0.8760 1
B B9 4 0.2862 0.5337 0.6326 1
B B10 4 0.3205 0.6267 0.7457 1
B B11 4 0.3299 0.0075 0.2818 1
H H12 4 0.0060 0.0444 0.3919 1
H H13 4 0.0078 0.2032 0.6802 1
H H14 4 0.0838 0.7071 0.5762 1
H H15 4 0.1071 0.1448 0.1810 1
H H16 4 0.2246 0.0434 0.8157 1
H H17 4 0.3371 0.6030 0.9741 1
H H18 4 0.4110 0.5210 0.5745 1
H H19 4 0.4432 0.6891 0.7435 1
H H20 4 0.4623 0.0633 0.3138 1
O O21 4 0.3611 0.2132 0.9980 1
] | 0.006 | 0.438 | 0.007 | 0.2708 |
MP | Na6TiMn(SiO3)6 | data_[Na18Ti3Mn3Si18O54]
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
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.2185]
_cell_length_b [10.2185]
_cell_length_c [13.1447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Na6TiMn(SiO3)6]
_chemical_formula_sum '[Na18 Ti3 Mn3 Si18 O54]'
_cell_volume [1188.6565]
_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 9 0.0427 0.5213 0.9898 1
Na Na1 9 0.1762 0.3523 0.8342 1
Ti Ti2 3 0.0000 0.0000 0.0084 1
Mn Mn3 3 0.0000 0.0000 0.7532 1
Si Si4 9 0.0287 0.5143 0.2383 1
Si Si5 9 0.1821 0.3642 0.0970 1
O O6 18 0.0737 0.4058 0.1695 1
O O7 9 0.0898 0.1795 0.0896 1
O O8 9 0.1073 0.2147 0.6788 1
O O9 9 0.1771 0.0886 0.9065 1
O O10 9 0.2167 0.1083 0.3251 1
] | 2.805 | 0.038 | 0.5324 | 0.0438 |
MP | NaP4N7 | data_[Na4P16N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4382]
_cell_length_b [8.6027]
_cell_length_c [5.1825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaP4N7]
_chemical_formula_sum '[Na4 P16 N28]'
_cell_volume [541.4431]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2064 0.7500 1
P P1 8 0.1224 0.4180 0.2873 1
P P2 8 0.1736 0.0769 0.3029 1
N N3 8 0.1312 0.0478 0.5708 1
N N4 8 0.1434 0.2487 0.1916 1
N N5 8 0.1838 0.4523 0.6081 1
N N6 4 0.0000 0.4768 0.2500 1
] | 4.22 | 0.0 | 0.6309 | 0.0 |
MP | Rb6HgS4 | data_[Rb12Hg2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.4959]
_cell_length_b [10.4959]
_cell_length_c [8.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Rb6HgS4]
_chemical_formula_sum '[Rb12 Hg2 S8]'
_cell_volume [772.3075]
_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 6 0.0582 0.5291 0.8783 1
Rb Rb1 6 0.1484 0.2969 0.2068 1
Hg Hg2 2 0.3333 0.6667 0.5001 1
S S3 6 0.1937 0.3873 0.5999 1
S S4 2 0.3333 0.6667 0.1679 1
] | 1.595 | 0.0 | 0.4064 | 0.0 |
MP | K3La(AsO4)2 | data_[K6La2As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.6888]
_cell_length_b [5.9273]
_cell_length_c [10.0824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K3La(AsO4)2]
_chemical_formula_sum '[K6 La2 As4 O16]'
_cell_volume [459.3003]
_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 0.0107 0.5092 0.1912 1
K K1 2 0.1404 0.0112 0.4042 1
K K2 2 0.3153 0.4975 0.9175 1
La La3 2 0.4903 0.9920 0.7075 1
As As4 2 0.2531 0.9980 0.0844 1
As As5 2 0.2982 0.5185 0.5733 1
O O6 2 0.0332 0.9866 0.0979 1
O O7 2 0.2120 0.4984 0.4140 1
O O8 2 0.2174 0.7515 0.6543 1
O O9 2 0.2528 0.2766 0.6618 1
O O10 2 0.3193 0.9904 0.9219 1
O O11 2 0.3328 0.2449 0.1556 1
O O12 2 0.3480 0.7718 0.1685 1
O O13 2 0.4836 0.0719 0.4443 1
] | 3.882 | 0.0 | 0.6104 | 0.0 |
MP | ErCuSe2 | data_[Er1Cu1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1181]
_cell_length_b [4.1181]
_cell_length_c [6.2227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ErCuSe2]
_chemical_formula_sum '[Er1 Cu1 Se2]'
_cell_volume [91.3904]
_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 0.4932 1
Cu Cu1 1 0.6667 0.3333 0.8572 1
Se Se2 1 0.3333 0.6667 0.7672 1
Se Se3 1 0.6667 0.3333 0.2544 1
] | 1.05 | 0.012 | 0.3238 | 0.0176 |
MP | P2S2O3 | data_[P16S16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4c2]
_cell_length_a [9.6890]
_cell_length_b [9.6890]
_cell_length_c [14.3366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [120]
_chemical_formula_structural [P2S2O3]
_chemical_formula_sum '[P16 S16 O24]'
_cell_volume [1345.8632]
_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
[
P P0 16 0.0392 0.3561 0.6788 1
S S1 16 0.0804 0.2039 0.6031 1
O O2 16 0.0913 0.3394 0.2503 1
O O3 8 0.0000 0.5000 0.1251 1
] | 3.974 | 0.004 | 0.6162 | 0.0073 |
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