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 | Ba2V3BiO11 | data_[Ba8V12Bi4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5627]
_cell_length_b [7.8454]
_cell_length_c [11.5495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2V3BiO11]
_chemical_formula_sum '[Ba8 V12 Bi4 O44]'
_cell_volume [1107.9775]
_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 0.0544 0.2487 0.8895 1
Ba Ba1 4 0.2674 0.7287 0.4419 1
V V2 4 0.1827 0.0204 0.6741 1
V V3 4 0.1863 0.0186 0.1697 1
V V4 4 0.4032 0.2475 0.9757 1
Bi Bi5 4 0.4982 0.5026 0.2325 1
O O6 4 0.1063 0.5563 0.2674 1
O O7 4 0.1114 0.5620 0.5390 1
O O8 4 0.1249 0.5539 0.0355 1
O O9 4 0.1304 0.5590 0.7798 1
O O10 4 0.1667 0.2490 0.1676 1
O O11 4 0.2839 0.1372 0.9462 1
O O12 4 0.3149 0.5577 0.2221 1
O O13 4 0.3197 0.5533 0.6874 1
O O14 4 0.3781 0.0388 0.4720 1
O O15 4 0.4827 0.2058 0.8668 1
O O16 4 0.4866 0.2004 0.1214 1
] | 3.046 | 0.0 | 0.5518 | 0.0 |
MP | Li2V3TeO8 | data_[Li6V9Te3O24]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.0471]
_cell_length_b [6.0471]
_cell_length_c [15.4892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li2V3TeO8]
_chemical_formula_sum '[Li6 V9 Te3 O24]'
_cell_volume [490.5122]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1290 1
V V1 9 0.0000 0.5000 0.0000 1
Te Te2 3 -0.0000 0.0000 0.5000 1
O O3 18 0.0270 0.5040 0.2546 1
O O4 6 0.0000 0.0000 0.2662 1
] | 0.014 | 0.063 | 0.0138 | 0.0651 |
MP | Y4Cu2O7 | data_[Y8Cu4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2302]
_cell_length_b [3.6795]
_cell_length_c [8.3408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y4Cu2O7]
_chemical_formula_sum '[Y8 Cu4 O14]'
_cell_volume [353.8567]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1441 0.5000 0.8368 1
Y Y1 4 0.1625 0.5000 0.3210 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Cu Cu3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0115 0.0000 0.2875 1
O O5 4 0.2226 0.5000 0.6140 1
O O6 4 0.2484 0.5000 0.1204 1
O O7 2 0.0000 0.5000 0.0000 1
] | 1.568 | 0.104 | 0.4028 | 0.0957 |
MP | NaLaSe2 | data_[Na3La3Se6]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3853]
_cell_length_b [4.3853]
_cell_length_c [21.0633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaLaSe2]
_chemical_formula_sum '[Na3 La3 Se6]'
_cell_volume [350.8006]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1
La La1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2449 1
] | 2.277 | 0.0 | 0.4842 | 0.0 |
MP | Ta3I7 | data_[Ta24I56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.2523]
_cell_length_b [16.3033]
_cell_length_c [12.9226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ta3I7]
_chemical_formula_sum '[Ta24 I56]'
_cell_volume [3213.3651]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 16 0.1028 0.0473 0.1053 1
Ta Ta1 8 0.0000 0.0947 0.9321 1
I I2 16 0.1221 0.0910 0.7665 1
I I3 16 0.1233 0.2056 0.0192 1
I I4 8 0.0000 0.1189 0.2627 1
I I5 8 0.2438 0.0000 0.5000 1
I I6 8 0.2500 0.1238 0.2500 1
] | 0.925 | 0.0 | 0.3009 | 0.0 |
MP | AsHPb4(ClO)4 | data_[As4H4Pb16Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0658]
_cell_length_b [8.0437]
_cell_length_c [10.9841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsHPb4(ClO)4]
_chemical_formula_sum '[As4 H4 Pb16 Cl16 O16]'
_cell_volume [1212.5827]
_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
[
As As0 4 0.2011 0.0506 0.6518 1
H H1 4 0.2009 0.7452 0.3068 1
Pb Pb2 4 0.0554 0.7402 0.9856 1
Pb Pb3 4 0.1855 0.0909 0.3472 1
Pb Pb4 4 0.3321 0.7448 0.0537 1
Pb Pb5 4 0.4141 0.2219 0.1304 1
Cl Cl6 4 0.0017 0.0591 0.7795 1
Cl Cl7 4 0.2177 0.0546 0.0611 1
Cl Cl8 4 0.4092 0.1031 0.8742 1
Cl Cl9 4 0.4196 0.5644 0.8429 1
O O10 4 0.1021 0.0567 0.5117 1
O O11 4 0.1991 0.6982 0.8887 1
O O12 4 0.2030 0.6732 0.1608 1
O O13 4 0.3000 0.0593 0.5640 1
] | 3.237 | 0.0 | 0.5664 | 0.0 |
MP | Li9V5(SiO8)2 | data_[Li9V5Si2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1047]
_cell_length_b [5.1152]
_cell_length_c [11.3176]
_cell_angle_alpha [80.9008]
_cell_angle_beta [85.3168]
_cell_angle_gamma [80.3412]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li9V5(SiO8)2]
_chemical_formula_sum '[Li9 V5 Si2 O16]'
_cell_volume [287.2030]
_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 0.2412 0.8162 0.6765 1
Li Li1 2 0.2526 0.3157 0.1924 1
Li Li2 2 0.2529 0.0728 0.4405 1
Li Li3 2 0.2529 0.5643 0.9408 1
Li Li4 1 0.5000 0.5000 0.5000 1
V V5 2 0.0015 0.1306 0.8677 1
V V6 2 0.4974 0.2617 0.7374 1
V V7 1 0.5000 0.0000 0.0000 1
Si Si8 2 0.0037 0.6198 0.3840 1
O O9 2 0.0990 0.6787 0.5273 1
O O10 2 0.1085 0.4593 0.7586 1
O O11 2 0.1167 0.9200 0.2997 1
O O12 2 0.1273 0.1988 0.0328 1
O O13 2 0.3300 0.1835 0.5986 1
O O14 2 0.3351 0.4376 0.3484 1
O O15 2 0.3701 0.6685 0.1032 1
O O16 2 0.3734 0.9260 0.8440 1
] | 1.643 | 0.059 | 0.4126 | 0.0618 |
MP | SbI3(BrCl3)2 | data_[Sb1I3Br2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6682]
_cell_length_b [8.0391]
_cell_length_c [8.0885]
_cell_angle_alpha [93.2414]
_cell_angle_beta [92.4191]
_cell_angle_gamma [102.0542]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbI3(BrCl3)2]
_chemical_formula_sum '[Sb1 I3 Br2 Cl6]'
_cell_volume [486.0999]
_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
[
Sb Sb0 1 0.0000 0.5000 0.5000 1
I I1 2 0.3154 0.2348 0.1596 1
I I2 1 0.0000 0.0000 0.0000 1
Br Br3 2 0.4924 0.7545 0.0896 1
Cl Cl4 2 0.0906 0.5281 0.7871 1
Cl Cl5 2 0.1382 0.2471 0.4694 1
Cl Cl6 2 0.2768 0.6852 0.4426 1
] | 1.109 | 0.0 | 0.334 | 0.0 |
MP | Mn(HO)2 | data_[Mn2H4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.8480]
_cell_length_b [3.3756]
_cell_length_c [4.7961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mn(HO)2]
_chemical_formula_sum '[Mn2 H4 O4]'
_cell_volume [94.6539]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.9055 0.0000 1
H H1 4 0.1735 0.4244 0.4280 1
O O2 4 0.1717 0.4070 0.2252 1
] | 1.722 | 0.025 | 0.4226 | 0.0315 |
MP | KIn(MoSe)6 | data_[K1In1Mo6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.5975]
_cell_length_b [9.5975]
_cell_length_c [4.5222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [KIn(MoSe)6]
_chemical_formula_sum '[K1 In1 Mo6 Se6]'
_cell_volume [360.7455]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
In In1 1 0.6667 0.3333 0.0000 1
Mo Mo2 3 0.1694 0.6598 0.5000 1
Mo Mo3 3 0.1775 0.5028 0.0000 1
Se Se4 3 0.0076 0.6508 0.0000 1
Se Se5 3 0.0202 0.3437 0.5000 1
] | 0.076 | 0.031 | 0.0522 | 0.0374 |
MP | SNClO | data_[S12N12Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
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/c]
_cell_length_a [5.8311]
_cell_length_b [11.6168]
_cell_length_c [14.2856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SNClO]
_chemical_formula_sum '[S12 N12 Cl12 O12]'
_cell_volume [920.0921]
_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
[
S S0 4 0.2577 0.2129 0.6424 1
S S1 4 0.2820 0.5240 0.1444 1
S S2 4 0.4504 0.0987 0.8195 1
N N3 4 0.1519 0.0924 0.5975 1
N N4 4 0.3545 0.2136 0.7592 1
N N5 4 0.4721 0.5059 0.2506 1
Cl Cl6 4 0.0023 0.6167 0.1615 1
Cl Cl7 4 0.1884 0.0596 0.8815 1
Cl Cl8 4 0.4447 0.7435 0.9018 1
O O9 4 0.0918 0.1956 0.1039 1
O O10 4 0.3312 0.6138 0.6021 1
O O11 4 0.3852 0.5893 0.0827 1
] | 3.498 | 0.303 | 0.585 | 0.2102 |
MP | CuBS2 | data_[Cu4B4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.0121]
_cell_length_b [5.0121]
_cell_length_c [9.0596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CuBS2]
_chemical_formula_sum '[Cu4 B4 S8]'
_cell_volume [227.5902]
_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 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
S S2 8 0.1951 0.7500 0.6250 1
] | 1.742 | 0.0 | 0.4251 | 0.0 |
MP | Ba3Zr2S7 | data_[Ba12Zr8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.1709]
_cell_length_b [7.1709]
_cell_length_c [25.5476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba3Zr2S7]
_chemical_formula_sum '[Ba12 Zr8 S28]'
_cell_volume [1313.7084]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2347 0.7653 0.3189 1
Ba Ba1 4 0.2452 0.2452 0.0000 1
Zr Zr2 8 0.2491 0.7509 0.0999 1
S S3 8 0.0000 0.5000 0.0957 1
S S4 8 0.2140 0.2140 0.3021 1
S S5 4 0.0000 0.0000 0.1127 1
S S6 4 0.0000 0.0000 0.4182 1
S S7 4 0.2060 0.7940 0.0000 1
] | 1.006 | 0.0 | 0.316 | 0.0 |
MP | Cs2YAuI6 | data_[Cs8Y4Au4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.1599]
_cell_length_b [12.1599]
_cell_length_c [12.1599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2YAuI6]
_chemical_formula_sum '[Cs8 Y4 Au4 I24]'
_cell_volume [1798.0022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2500 1
] | 1.152 | 0.078 | 0.3412 | 0.0768 |
MP | Li3MnV4O12 | data_[Li3Mn1V4O12]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0333]
_cell_length_b [5.4105]
_cell_length_c [7.3795]
_cell_angle_alpha [94.9471]
_cell_angle_beta [90.9361]
_cell_angle_gamma [90.9772]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnV4O12]
_chemical_formula_sum '[Li3 Mn1 V4 O12]'
_cell_volume [200.1561]
_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 0.0031 0.5753 0.2133 1
Li Li1 1 0.4952 0.0661 0.7175 1
Li Li2 1 0.5018 0.0682 0.2091 1
Mn Mn3 1 0.0010 0.5896 0.7077 1
V V4 1 0.4903 0.4878 0.4986 1
V V5 1 0.5080 0.5069 0.0055 1
V V6 1 0.9956 0.0020 0.4836 1
V V7 1 0.9978 0.0189 0.9975 1
O O8 1 0.1200 0.9613 0.2648 1
O O9 1 0.1708 0.6447 0.9491 1
O O10 1 0.1936 0.2644 0.5813 1
O O11 1 0.2920 0.7683 0.5926 1
O O12 1 0.3088 0.1552 0.9639 1
O O13 1 0.3854 0.4640 0.2687 1
O O14 1 0.6369 0.4581 0.7578 1
O O15 1 0.6915 0.7750 0.0776 1
O O16 1 0.6956 0.1476 0.4527 1
O O17 1 0.8100 0.2721 0.0801 1
O O18 1 0.8296 0.6618 0.4741 1
O O19 1 0.8730 0.9720 0.7748 1
] | 1.126 | 0.077 | 0.3369 | 0.076 |
MP | Mg(CN)2 | data_[Mg2C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [6.2364]
_cell_length_b [6.2364]
_cell_length_c [6.2367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [Mg(CN)2]
_chemical_formula_sum '[Mg2 C4 N4]'
_cell_volume [242.5644]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.2414 1
C C1 4 0.1995 0.1995 0.4478 1
N N2 4 0.1925 0.8075 0.0565 1
] | 6.2 | 0.4 | 0.7274 | 0.2548 |
MP | MnF3 | data_[Mn6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.5766]
_cell_length_b [8.5766]
_cell_length_c [4.6951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [MnF3]
_chemical_formula_sum '[Mn6 F18]'
_cell_volume [299.0920]
_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
[
Mn Mn0 3 0.0000 0.3301 0.5000 1
Mn Mn1 3 0.0000 0.6631 0.0000 1
F F2 6 0.0959 0.5543 0.7593 1
F F3 6 0.1142 0.8739 0.7631 1
F F4 6 0.2022 0.4285 0.2713 1
] | 0.875 | 0.032 | 0.2912 | 0.0383 |
MP | Mg4Sb2O9 | data_[Mg8Sb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2459]
_cell_length_b [5.6350]
_cell_length_c [11.8632]
_cell_angle_alpha [98.2288]
_cell_angle_beta [102.7520]
_cell_angle_gamma [90.5390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg4Sb2O9]
_chemical_formula_sum '[Mg8 Sb4 O18]'
_cell_volume [338.2105]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.1141 0.8288 0.2324 1
Mg Mg1 2 0.2232 0.4844 0.4204 1
Mg Mg2 2 0.3831 0.6715 0.7701 1
Mg Mg3 2 0.4656 0.1605 0.9046 1
Sb Sb4 2 0.0562 0.3493 0.1061 1
Sb Sb5 2 0.2859 0.9705 0.5735 1
O O6 2 0.0177 0.5168 0.7369 1
O O7 2 0.0614 0.2305 0.5029 1
O O8 2 0.1233 0.3272 0.9421 1
O O9 2 0.2192 0.0239 0.7282 1
O O10 2 0.2757 0.0921 0.1656 1
O O11 2 0.2929 0.8174 0.9322 1
O O12 2 0.3605 0.8641 0.4039 1
O O13 2 0.3717 0.5802 0.1661 1
O O14 2 0.4264 0.6524 0.5966 1
] | 2.429 | 0.0 | 0.4989 | 0.0 |
MP | Gd2O3 | data_[Gd32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.8623]
_cell_length_b [10.8623]
_cell_length_c [10.8623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Gd2O3]
_chemical_formula_sum '[Gd32 O48]'
_cell_volume [1281.6309]
_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
[
Gd Gd0 24 0.0000 0.2500 0.4686 1
Gd Gd1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1088 0.1504 0.6207 1
] | 2.941 | 0.0 | 0.5435 | 0.0 |
MP | TlInS2 | data_[Tl2In2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9085]
_cell_length_b [3.9085]
_cell_length_c [15.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TlInS2]
_chemical_formula_sum '[Tl2 In2 S4]'
_cell_volume [198.8674]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.3333 0.6667 0.2500 1
In In1 2 0.0000 0.0000 0.0000 1
S S2 4 0.3333 0.6667 0.9037 1
] | 0.475 | 0.0 | 0.1982 | 0.0 |
MP | Bi2(Br3N)3 | data_[Bi4Br18N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.4137]
_cell_length_b [9.4137]
_cell_length_c [21.2837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Bi2(Br3N)3]
_chemical_formula_sum '[Bi4 Br18 N6]'
_cell_volume [1633.4375]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.3333 0.6667 0.3415 1
Br Br1 12 0.1936 0.3872 0.0974 1
Br Br2 6 0.0686 0.5343 0.2500 1
N N3 4 0.3333 0.6667 0.9084 1
N N4 2 0.0000 0.0000 0.2500 1
] | 0.121 | 1.111 | 0.0744 | 0.4823 |
MP | NbAgO3 | data_[Nb2Ag2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.6327]
_cell_length_b [5.6327]
_cell_length_c [4.0318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [NbAgO3]
_chemical_formula_sum '[Nb2 Ag2 O6]'
_cell_volume [127.9180]
_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
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
O O2 4 0.2038 0.2962 0.0000 1
O O3 2 0.0000 0.0000 0.5000 1
] | 1.024 | 0.053 | 0.3192 | 0.0569 |
MP | Sr(TmS2)2 | data_[Sr4Tm8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0102]
_cell_length_b [3.9444]
_cell_length_c [14.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr(TmS2)2]
_chemical_formula_sum '[Sr4 Tm8 S16]'
_cell_volume [672.6410]
_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 0.2393 0.7500 0.3347 1
Tm Tm1 4 0.0617 0.7500 0.1100 1
Tm Tm2 4 0.0825 0.7500 0.5990 1
S S3 4 0.0266 0.2500 0.7155 1
S S4 4 0.0886 0.7500 0.9228 1
S S5 4 0.1266 0.2500 0.4709 1
S S6 4 0.2043 0.2500 0.1673 1
] | 1.82 | 0.0 | 0.4345 | 0.0 |
MP | Cs2Nb3Cl7O5 | data_[Cs8Nb12Cl28O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.7216]
_cell_length_b [9.0771]
_cell_length_c [11.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Nb3Cl7O5]
_chemical_formula_sum '[Cs8 Nb12 Cl28 O20]'
_cell_volume [1721.9056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2029 0.0443 0.8546 1
Nb Nb1 8 0.0022 0.2111 0.4742 1
Nb Nb2 4 0.0000 0.4673 0.7500 1
Cl Cl3 8 0.1437 0.4350 0.8230 1
Cl Cl4 8 0.1441 0.2094 0.1161 1
Cl Cl5 8 0.1473 0.2159 0.5358 1
Cl Cl6 4 0.0000 0.0966 0.2500 1
O O7 8 0.0005 0.3969 0.3742 1
O O8 8 0.0006 0.2883 0.6209 1
O O9 4 0.0000 0.0000 0.0000 1
] | 2.309 | 0.0 | 0.4874 | 0.0 |
MP | Li4V3Cr2Fe3O16 | data_[Li4V3Cr2Fe3O16]
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
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9077]
_cell_length_b [5.9218]
_cell_length_c [9.5897]
_cell_angle_alpha [90.8031]
_cell_angle_beta [90.1410]
_cell_angle_gamma [119.8588]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Cr2Fe3O16]
_chemical_formula_sum '[Li4 V3 Cr2 Fe3 O16]'
_cell_volume [290.9059]
_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 0.0003 0.9963 0.0035 1
Li Li1 1 0.3405 0.6784 0.6055 1
Li Li2 1 0.6668 0.3390 0.1062 1
Li Li3 1 0.9981 0.0023 0.5039 1
V V4 1 0.1597 0.8246 0.2895 1
V V5 1 0.6572 0.8394 0.2859 1
V V6 1 0.8309 0.6615 0.7879 1
Cr Cr7 1 0.3308 0.6562 0.0158 1
Cr Cr8 1 0.6675 0.3322 0.5157 1
Fe Fe9 1 0.1726 0.3376 0.2866 1
Fe Fe10 1 0.3390 0.1700 0.7857 1
Fe Fe11 1 0.8341 0.1717 0.7855 1
O O12 1 0.0415 0.5376 0.1621 1
O O13 1 0.1497 0.8172 0.8946 1
O O14 1 0.1605 0.3196 0.9019 1
O O15 1 0.3258 0.1440 0.3975 1
O O16 1 0.3378 0.6723 0.3990 1
O O17 1 0.4792 0.5183 0.1599 1
O O18 1 0.4923 0.9617 0.1616 1
O O19 1 0.5240 0.0453 0.6583 1
O O20 1 0.5338 0.4953 0.6617 1
O O21 1 0.6688 0.8160 0.8949 1
O O22 1 0.6801 0.3568 0.8971 1
O O23 1 0.8272 0.6730 0.3930 1
O O24 1 0.8342 0.1631 0.3986 1
O O25 1 0.9629 0.4970 0.6612 1
O O26 1 0.9909 0.9813 0.6898 1
O O27 1 0.9942 0.9923 0.1893 1
] | 1.043 | 0.079 | 0.3226 | 0.0775 |
MP | Ba3NaSi2B7O20 | data_[Ba12Na4Si8B28O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.7972]
_cell_length_b [8.5391]
_cell_length_c [13.7104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3NaSi2B7O20]
_chemical_formula_sum '[Ba12 Na4 Si8 B28 O80]'
_cell_volume [1576.8727]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2108 0.9360 0.6986 1
Ba Ba1 4 0.0000 0.4245 0.2500 1
Na Na2 4 0.2500 0.2500 0.5000 1
Si Si3 8 0.1358 0.3925 0.0087 1
B B4 8 0.0582 0.3093 0.5327 1
B B5 8 0.0805 0.0583 0.4431 1
B B6 8 0.1559 0.1601 0.8792 1
B B7 4 0.0000 0.0166 0.7500 1
O O8 8 0.0116 0.0916 0.3416 1
O O9 8 0.0484 0.6848 0.5364 1
O O10 8 0.0892 0.3693 0.6414 1
O O11 8 0.0901 0.1068 0.7736 1
O O12 8 0.0949 0.8511 0.0318 1
O O13 8 0.1154 0.4162 0.4890 1
O O14 8 0.1393 0.3291 0.8971 1
O O15 8 0.1474 0.0628 0.9649 1
O O16 8 0.1852 0.3044 0.3149 1
O O17 8 0.2400 0.6427 0.6139 1
] | 0.413 | 0.116 | 0.1805 | 0.104 |
MP | SrLi2Ge | data_[Sr2Li4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.1570]
_cell_length_b [13.0775]
_cell_length_c [18.9567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SrLi2Ge]
_chemical_formula_sum '[Sr2 Li4 Ge2]'
_cell_volume [3013.7972]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.5000 1
Li Li1 4 0.2041 0.0000 0.0000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
] | 0.16 | 1.615 | 0.0918 | 0.59 |
MP | AlC4NCl2 | data_[Al2C8N2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7702]
_cell_length_b [9.9011]
_cell_length_c [8.3028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [AlC4NCl2]
_chemical_formula_sum '[Al2 C8 N2 Cl4]'
_cell_volume [473.5534]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.1565 0.7249 0.2266 1
C C1 2 0.2861 0.7805 0.0234 1
C C2 2 0.3262 0.7775 0.4294 1
C C3 2 0.3318 0.7899 0.8763 1
C C4 2 0.3549 0.7890 0.5817 1
N N5 2 0.3687 0.7951 0.7310 1
Cl Cl6 2 0.1507 0.5086 0.2159 1
Cl Cl7 2 0.1802 0.3135 0.7545 1
] | 0.602 | 0.92 | 0.2312 | 0.4326 |
MP | Ca2BiN3 | data_[Ca16Bi8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.9540]
_cell_length_b [11.7172]
_cell_length_c [11.6734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2BiN3]
_chemical_formula_sum '[Ca16 Bi8 N24]'
_cell_volume [814.3896]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0250 0.1468 1
Ca Ca1 8 0.0000 0.1254 0.5819 1
Bi Bi2 8 0.0000 0.2453 0.3465 1
N N3 8 0.0000 0.0653 0.3560 1
N N4 8 0.0000 0.1517 0.9946 1
N N5 8 0.2500 0.1610 0.7500 1
] | 0.17 | 0.448 | 0.096 | 0.275 |
MP | Na9Sr2Nd9Ti20O60 | data_[Na9Sr2Nd9Ti20O60]
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
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4868]
_cell_length_b [38.7883]
_cell_length_c [5.5224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na9Sr2Nd9Ti20O60]
_chemical_formula_sum '[Na9 Sr2 Nd9 Ti20 O60]'
_cell_volume [1175.2964]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.5092 0.2002 0.0080 1
Na Na1 2 0.9888 0.3995 0.4811 1
Na Na2 2 0.9965 0.2006 0.5118 1
Na Na3 1 0.4897 0.5000 0.0223 1
Na Na4 1 0.5041 0.0000 0.0046 1
Na Na5 1 0.9968 0.0000 0.5047 1
Sr Sr6 2 0.4959 0.2981 0.0147 1
Nd Nd7 2 0.0045 0.2978 0.5278 1
Nd Nd8 2 0.0070 0.0997 0.5350 1
Nd Nd9 2 0.4964 0.0996 0.0349 1
Nd Nd10 2 0.5067 0.4010 0.9600 1
Nd Nd11 1 0.0076 0.5000 0.5383 1
Ti Ti12 2 0.4915 0.4504 0.4945 1
Ti Ti13 2 0.4938 0.3503 0.4947 1
Ti Ti14 2 0.5009 0.2464 0.5122 1
Ti Ti15 2 0.5064 0.0474 0.5151 1
Ti Ti16 2 0.5081 0.1516 0.5158 1
Ti Ti17 2 0.9916 0.4499 0.0044 1
Ti Ti18 2 0.9943 0.3503 0.0010 1
Ti Ti19 2 0.9956 0.0475 0.0150 1
Ti Ti20 2 0.9966 0.1518 0.0162 1
Ti Ti21 2 0.9992 0.2467 0.0160 1
O O22 2 0.0713 0.1993 0.0037 1
O O23 2 0.0813 0.4003 0.0108 1
O O24 2 0.2182 0.3416 0.2767 1
O O25 2 0.2222 0.4588 0.2799 1
O O26 2 0.2260 0.0596 0.2652 1
O O27 2 0.2262 0.1394 0.2653 1
O O28 2 0.2294 0.2584 0.2661 1
O O29 2 0.2561 0.2573 0.7511 1
O O30 2 0.2683 0.3438 0.7669 1
O O31 2 0.2771 0.0596 0.7652 1
O O32 2 0.2776 0.4575 0.7710 1
O O33 2 0.2781 0.1396 0.7656 1
O O34 2 0.4331 0.4006 0.5111 1
O O35 2 0.4340 0.1991 0.4997 1
O O36 2 0.5736 0.3013 0.4939 1
O O37 2 0.5754 0.0996 0.4779 1
O O38 2 0.7132 0.3580 0.2118 1
O O39 2 0.7210 0.0450 0.2117 1
O O40 2 0.7211 0.1540 0.2107 1
O O41 2 0.7227 0.4416 0.2169 1
O O42 2 0.7366 0.2451 0.2331 1
O O43 2 0.7637 0.2453 0.7314 1
O O44 2 0.7657 0.3579 0.7289 1
O O45 2 0.7767 0.4428 0.7263 1
O O46 2 0.7816 0.0450 0.7117 1
O O47 2 0.7833 0.1543 0.7109 1
O O48 2 0.9283 0.0996 0.9769 1
O O49 2 0.9461 0.3009 0.9804 1
O O50 1 0.0712 0.0000 0.0029 1
O O51 1 0.4308 0.0000 0.5026 1
O O52 1 0.5842 0.5000 0.4839 1
O O53 1 0.9343 0.5000 0.9833 1
] | 2.152 | 0.0 | 0.4715 | 0.0 |
MP | Na3CoPCO7 | data_[Na6Co2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2976]
_cell_length_b [6.6228]
_cell_length_c [8.9975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3CoPCO7]
_chemical_formula_sum '[Na6 Co2 P2 C2 O14]'
_cell_volume [315.6707]
_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 0.0110 0.9911 0.0108 1
Na Na1 2 0.0613 0.7187 0.3316 1
Na Na2 2 0.4939 0.9860 0.4942 1
Co Co3 2 0.4694 0.2487 0.2067 1
P P4 2 0.4817 0.2379 0.8477 1
C C5 2 0.0001 0.2372 0.3454 1
O O6 2 0.0700 0.2380 0.2080 1
O O7 2 0.1675 0.2430 0.4514 1
O O8 2 0.1937 0.2386 0.8665 1
O O9 2 0.2406 0.7318 0.6204 1
O O10 2 0.3809 0.7278 0.9988 1
O O11 2 0.4202 0.9246 0.2413 1
O O12 2 0.4329 0.5512 0.2485 1
] | 2.875 | 0.018 | 0.5382 | 0.0243 |
MP | Nd2(WO4)3 | data_[Nd8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9543]
_cell_length_b [11.7762]
_cell_length_c [11.7048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2(WO4)3]
_chemical_formula_sum '[Nd8 W12 O48]'
_cell_volume [1033.5283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1638 0.3767 0.5942 1
W W1 8 0.1435 0.1041 0.0470 1
W W2 4 0.0000 0.3659 0.2500 1
O O3 8 0.0535 0.2152 0.9404 1
O O4 8 0.0653 0.0375 0.4280 1
O O5 8 0.1291 0.2901 0.3903 1
O O6 8 0.1374 0.4486 0.9609 1
O O7 8 0.1613 0.4554 0.2177 1
O O8 8 0.2169 0.1732 0.1956 1
] | 3.952 | 0.027 | 0.6148 | 0.0335 |
MP | NaAlCdF6 | data_[Na4Al4Cd4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6962]
_cell_length_b [3.6991]
_cell_length_c [10.1156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaAlCdF6]
_chemical_formula_sum '[Na4 Al4 Cd4 F24]'
_cell_volume [475.0726]
_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 0.0852 0.7500 0.8257 1
Al Al1 4 0.1643 0.7500 0.1800 1
Cd Cd2 4 0.1203 0.2500 0.5001 1
F F3 4 0.0269 0.7500 0.1449 1
F F4 4 0.0425 0.7500 0.5981 1
F F5 4 0.1436 0.7500 0.3603 1
F F6 4 0.1661 0.2500 0.1864 1
F F7 4 0.1928 0.2500 0.7134 1
F F8 4 0.1992 0.7500 0.0047 1
] | 4.608 | 0.0 | 0.6527 | 0.0 |
MP | MnCo2TeO6 | data_[Mn2Co4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1908]
_cell_length_b [6.2057]
_cell_length_c [6.2311]
_cell_angle_alpha [90.1129]
_cell_angle_beta [90.3694]
_cell_angle_gamma [90.3127]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnCo2TeO6]
_chemical_formula_sum '[Mn2 Co4 Te2 O12]'
_cell_volume [239.3766]
_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 1 0.2523 0.9466 0.4359 1
Mn Mn1 1 0.9463 0.4366 0.2515 1
Co Co2 1 0.0535 0.5648 0.7438 1
Co Co3 1 0.4369 0.2575 0.9457 1
Co Co4 1 0.5631 0.7432 0.0532 1
Co Co5 1 0.7421 0.0534 0.5670 1
Te Te6 1 0.5037 0.5007 0.5041 1
Te Te7 1 0.9986 0.0002 0.9970 1
O O8 1 0.0426 0.9068 0.7016 1
O O9 1 0.0950 0.2985 0.9464 1
O O10 1 0.2015 0.5702 0.4411 1
O O11 1 0.3008 0.9541 0.0854 1
O O12 1 0.4305 0.5675 0.8037 1
O O13 1 0.4375 0.2004 0.5741 1
O O14 1 0.5643 0.4357 0.2013 1
O O15 1 0.5761 0.7978 0.4283 1
O O16 1 0.6983 0.0507 0.9059 1
O O17 1 0.8013 0.4259 0.5740 1
O O18 1 0.9063 0.7026 0.0440 1
O O19 1 0.9492 0.0868 0.2961 1
] | 1.461 | 0.016 | 0.3882 | 0.0221 |
MP | Nd2PbS4 | data_[Nd8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6861]
_cell_length_b [8.6861]
_cell_length_c [8.6672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Nd2PbS4]
_chemical_formula_sum '[Nd8 Pb4 S16]'
_cell_volume [653.9220]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1313 0.2500 0.6250 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0761 0.1716 0.3088 1
] | 1.792 | 0.032 | 0.4312 | 0.0383 |
MP | Li2Cr4O13 | data_[Li6Cr12O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8223]
_cell_length_b [8.2412]
_cell_length_c [12.1260]
_cell_angle_alpha [109.2106]
_cell_angle_beta [94.3395]
_cell_angle_gamma [94.0225]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr4O13]
_chemical_formula_sum '[Li6 Cr12 O39]'
_cell_volume [732.2981]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1097 0.9886 0.3630 1
Li Li1 2 0.2878 0.5221 0.0195 1
Li Li2 2 0.3052 0.9686 0.6208 1
Cr Cr3 2 0.0255 0.8513 0.0438 1
Cr Cr4 2 0.0319 0.3478 0.3728 1
Cr Cr5 2 0.2223 0.3306 0.6374 1
Cr Cr6 2 0.3712 0.1430 0.9565 1
Cr Cr7 2 0.3828 0.6803 0.3509 1
Cr Cr8 2 0.4192 0.3282 0.3533 1
O O9 2 0.0216 0.3256 0.2371 1
O O10 2 0.0632 0.9199 0.1852 1
O O11 2 0.0905 0.1525 0.5998 1
O O12 2 0.0917 0.4599 0.5730 1
O O13 2 0.1005 0.8069 0.6175 1
O O14 2 0.1251 0.6806 0.9929 1
O O15 2 0.1479 0.9994 0.9907 1
O O16 2 0.1892 0.2761 0.9863 1
O O17 2 0.2221 0.2345 0.3968 1
O O18 2 0.2244 0.4227 0.7748 1
O O19 2 0.2667 0.5174 0.3937 1
O O20 2 0.2748 0.8458 0.4081 1
O O21 2 0.3453 0.6178 0.2100 1
O O22 2 0.3511 0.0632 0.8159 1
O O23 2 0.3967 0.2432 0.2138 1
O O24 2 0.4046 0.1940 0.6194 1
O O25 2 0.4416 0.4687 0.6146 1
O O26 2 0.4495 0.7791 0.5943 1
O O27 2 0.4935 0.6838 0.0054 1
O O28 1 0.5000 0.0000 0.0000 1
] | 1.557 | 0.106 | 0.4014 | 0.0971 |
MP | LiGe2(PO4)3 | data_[Li6Ge12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.3529]
_cell_length_b [8.3529]
_cell_length_c [20.8474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiGe2(PO4)3]
_chemical_formula_sum '[Li6 Ge12 P18 O72]'
_cell_volume [1259.6599]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 0.0000 0.5000 1
Li Li1 3 0.0000 0.0000 0.0000 1
Ge Ge2 6 0.0000 0.0000 0.1414 1
Ge Ge3 6 0.0000 0.0000 0.3579 1
P P4 18 0.0006 0.7123 0.7500 1
O O5 18 0.0024 0.1752 0.9175 1
O O6 18 0.0046 0.1925 0.1879 1
O O7 18 0.0354 0.8303 0.6895 1
O O8 18 0.0484 0.8539 0.4167 1
] | 3.631 | 0.01 | 0.5941 | 0.0152 |
MP | KBH4 | data_[K4B4H16]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1605]
_cell_length_b [3.4119]
_cell_length_c [8.8175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KBH4]
_chemical_formula_sum '[K4 B4 H16]'
_cell_volume [245.5023]
_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 0.2465 0.7500 0.7401 1
B B1 4 0.0292 0.2500 0.9610 1
H H2 8 0.1069 0.1401 0.5074 1
H H3 4 0.0061 0.7500 0.1820 1
H H4 4 0.1859 0.2500 0.9513 1
] | 1.405 | 0.316 | 0.3803 | 0.2165 |
MP | CuTe2O5 | data_[Cu4Te8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9746]
_cell_length_b [9.5022]
_cell_length_c [7.6530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuTe2O5]
_chemical_formula_sum '[Cu4 Te8 O20]'
_cell_volume [483.1584]
_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 0.3400 0.5119 0.2942 1
Te Te1 4 0.1353 0.7043 0.5905 1
Te Te2 4 0.3505 0.1781 0.4404 1
O O3 4 0.0999 0.1817 0.5315 1
O O4 4 0.1378 0.6339 0.3538 1
O O5 4 0.3219 0.6462 0.0912 1
O O6 4 0.3823 0.1262 0.9920 1
O O7 4 0.4936 0.1087 0.6777 1
] | 0.13 | 0.028 | 0.0786 | 0.0345 |
MP | Na3SnPCO7 | data_[Na6Sn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4332]
_cell_length_b [7.0511]
_cell_length_c [9.3979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3SnPCO7]
_chemical_formula_sum '[Na6 Sn2 P2 C2 O14]'
_cell_volume [359.5680]
_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 0.0075 0.0243 0.9842 1
Na Na1 2 0.4762 0.0221 0.5107 1
Na Na2 2 0.4968 0.3026 0.8286 1
Sn Sn3 2 0.0530 0.7483 0.6840 1
P P4 2 0.0026 0.2611 0.6735 1
C C5 2 0.4997 0.2595 0.1431 1
O O6 2 0.0721 0.0590 0.7368 1
O O7 2 0.0803 0.8852 0.2028 1
O O8 2 0.2146 0.7472 0.4417 1
O O9 2 0.2380 0.3388 0.6072 1
O O10 2 0.2925 0.7347 0.9193 1
O O11 2 0.2958 0.2757 0.0686 1
O O12 2 0.4894 0.7671 0.7170 1
] | 3.486 | 0.04 | 0.5842 | 0.0456 |
MP | H2Ru3C8SO8 | data_[H12Ru18C48S6O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.5285]
_cell_length_b [12.8156]
_cell_length_c [19.1699]
_cell_angle_alpha [87.1027]
_cell_angle_beta [72.6148]
_cell_angle_gamma [63.7632]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2Ru3C8SO8]
_chemical_formula_sum '[H12 Ru18 C48 S6 O48]'
_cell_volume [2413.3695]
_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
[
Ru Ru0 2 0.1013 0.5008 0.1874 1
Ru Ru1 2 0.1130 0.1260 0.3347 1
H H2 2 0.1203 0.1558 0.2397 1
H H3 2 0.2445 0.5256 0.1910 1
Ru Ru4 2 0.2760 0.3909 0.0490 1
Ru Ru5 2 0.2961 0.0988 0.1827 1
Ru Ru6 2 0.3137 0.3813 0.4086 1
H H7 2 0.3234 0.9552 0.1903 1
Ru Ru8 2 0.3456 0.9140 0.2825 1
H H9 2 0.3568 0.2260 0.4125 1
H H10 2 0.3836 0.4433 0.0765 1
H H11 2 0.3967 0.8143 0.6396 1
Ru Ru12 2 0.3988 0.3910 0.1592 1
Ru Ru13 2 0.4174 0.6653 0.6672 1
Ru Ru14 2 0.4973 0.1511 0.3282 1
C C15 2 0.0002 0.9437 0.6703 1
C C16 2 0.0167 0.7132 0.6542 1
C C17 2 0.0243 0.5483 0.2909 1
C C18 2 0.0496 0.6553 0.1587 1
C C19 2 0.0530 0.5078 0.8248 1
C C20 2 0.0861 0.1097 0.4371 1
C C21 2 0.1390 0.3833 0.4417 1
C C22 2 0.1525 0.3628 0.0157 1
C C23 2 0.2142 0.0869 0.1126 1
C C24 2 0.2456 0.5301 0.9999 1
C C25 2 0.2486 0.5466 0.4100 1
C C26 2 0.2495 0.7256 0.7467 1
C C27 2 0.2651 0.8170 0.2681 1
C C28 2 0.3413 0.3736 0.5022 1
C C29 2 0.3503 0.8700 0.3778 1
C C30 2 0.3527 0.6741 0.5851 1
C C31 2 0.3578 0.9440 0.7538 1
C C32 2 0.4274 0.7341 0.8860 1
C C33 2 0.4356 0.2786 0.9781 1
C C34 2 0.4440 0.9749 0.6141 1
C C35 2 0.4488 0.5075 0.6734 1
C C36 2 0.4662 0.1885 0.7653 1
C C37 2 0.4713 0.0369 0.1126 1
C C38 2 0.4721 0.4975 0.1581 1
S S39 2 0.2595 0.2991 0.1580 1
S S40 2 0.3434 0.0954 0.2955 1
S S41 2 0.4219 0.3362 0.2798 1
O O42 2 0.0225 0.7492 0.1416 1
O O43 2 0.0272 0.4126 0.6483 1
O O44 2 0.0381 0.3763 0.4670 1
O O45 2 0.0695 0.9857 0.6735 1
O O46 2 0.0696 0.1009 0.4992 1
O O47 2 0.0771 0.3469 0.9942 1
O O48 2 0.1005 0.6192 0.6530 1
O O49 2 0.1454 0.5135 0.8336 1
O O50 2 0.1495 0.7610 0.7952 1
O O51 2 0.1623 0.0780 0.0718 1
O O52 2 0.2053 0.6470 0.4093 1
O O53 2 0.2177 0.7587 0.2574 1
O O54 2 0.2306 0.6145 0.9709 1
O O55 2 0.2674 0.0047 0.8027 1
O O56 2 0.3160 0.6775 0.5345 1
O O57 2 0.3214 0.8102 0.9138 1
O O58 2 0.3523 0.2481 0.7947 1
O O59 2 0.3529 0.8467 0.4367 1
O O60 2 0.3557 0.3698 0.5597 1
O O61 2 0.4026 0.0542 0.5813 1
O O62 2 0.4222 0.0054 0.9309 1
O O63 2 0.4667 0.7890 0.0643 1
O O64 2 0.4700 0.4103 0.6766 1
O O65 2 0.4840 0.4373 0.8400 1
] | 2.205 | 0.186 | 0.4769 | 0.1479 |
MP | K2InSbI6 | data_[K8In4Sb4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.4798]
_cell_length_b [12.4798]
_cell_length_c [12.4798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2InSbI6]
_chemical_formula_sum '[K8 In4 Sb4 I24]'
_cell_volume [1943.6874]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2436 1
] | 0.52 | 0.07 | 0.2104 | 0.0706 |
MP | Li2V(OF)2 | data_[Li8V4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [6.0374]
_cell_length_b [5.9467]
_cell_length_c [8.4054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li2V(OF)2]
_chemical_formula_sum '[Li8 V4 O8 F8]'
_cell_volume [301.7475]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2445 0.5020 0.2392 1
Li Li1 2 0.2481 0.2468 0.6399 1
Li Li2 2 0.2565 0.7527 0.8687 1
Li Li3 1 0.0000 0.2534 0.0000 1
Li Li4 1 0.0000 0.7368 0.5000 1
V V5 2 0.2409 0.0246 0.2364 1
V V6 1 0.5000 0.2309 0.0000 1
V V7 1 0.5000 0.7421 0.5000 1
O O8 2 0.0366 0.2240 0.2586 1
O O9 2 0.2645 0.0119 0.0149 1
O O10 2 0.4732 0.7764 0.2872 1
O O11 2 0.4841 0.2443 0.2216 1
F F12 2 0.0267 0.7555 0.2554 1
F F13 2 0.2539 0.9818 0.4969 1
F F14 2 0.2574 0.4784 0.9946 1
F F15 2 0.2607 0.5199 0.5076 1
] | 1.659 | 0.09 | 0.4147 | 0.0857 |
MP | Ag2HgI4 | data_[Ag4Hg2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.5361]
_cell_length_b [6.5361]
_cell_length_c [13.1629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ag2HgI4]
_chemical_formula_sum '[Ag4 Hg2 I8]'
_cell_volume [562.3247]
_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
[
Ag Ag0 2 0.0000 0.0000 0.5000 1
Ag Ag1 2 0.0000 0.5000 0.7500 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
I I3 8 0.2400 0.7404 0.3700 1
] | 1.222 | 0.0 | 0.3526 | 0.0 |
MP | PdSO4 | data_[Pd4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8775]
_cell_length_b [5.6374]
_cell_length_c [8.0228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PdSO4]
_chemical_formula_sum '[Pd4 S4 O16]'
_cell_volume [353.8643]
_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
[
Pd Pd0 4 0.2500 0.2500 0.0000 1
S S1 4 0.0000 0.0734 0.2500 1
O O2 8 0.0230 0.2248 0.1006 1
O O3 8 0.1589 0.0720 0.7853 1
] | 1.066 | 0.01 | 0.3266 | 0.0152 |
MP | NiP2H26C8S4(NO)2 | data_[Ni4P8H104C32S16N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4352]
_cell_length_b [13.8154]
_cell_length_c [16.6289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiP2H26C8S4(NO)2]
_chemical_formula_sum '[Ni4 P8 H104 C32 S16 N8 O8]'
_cell_volume [2127.7021]
_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
[
Ni Ni0 4 0.2727 0.2096 0.7795 1
P P1 4 0.2456 0.0875 0.2041 1
P P2 4 0.2820 0.5021 0.3252 1
H H3 4 0.0518 0.0375 0.6336 1
H H4 4 0.0533 0.6030 0.4403 1
H H5 4 0.0763 0.5616 0.0743 1
H H6 4 0.0963 0.7125 0.5587 1
H H7 4 0.1053 0.7139 0.9206 1
H H8 4 0.1191 0.6185 0.2275 1
H H9 4 0.1630 0.5453 0.5384 1
H H10 4 0.1712 0.2190 0.4450 1
H H11 4 0.1952 0.5672 0.7464 1
H H12 4 0.2138 0.0275 0.6237 1
H H13 4 0.2168 0.2197 0.5631 1
H H14 4 0.2210 0.6522 0.0229 1
H H15 4 0.2284 0.5897 0.4684 1
H H16 4 0.2632 0.0201 0.3909 1
H H17 4 0.2659 0.1200 0.5153 1
H H18 4 0.2848 0.6894 0.6070 1
H H19 4 0.2872 0.6197 0.2231 1
H H20 4 0.2947 0.7349 0.9733 1
H H21 4 0.3166 0.1235 0.9675 1
H H22 4 0.3418 0.1213 0.0743 1
H H23 4 0.3751 0.5569 0.7601 1
H H24 4 0.3946 0.5717 0.9135 1
H H25 4 0.4356 0.0503 0.4006 1
H H26 4 0.4368 0.2252 0.4878 1
H H27 4 0.4790 0.2265 0.6048 1
H H28 4 0.4891 0.1136 0.0548 1
C C29 4 0.1318 0.5139 0.1331 1
C C30 4 0.1858 0.6983 0.5428 1
C C31 4 0.1999 0.5727 0.2206 1
C C32 4 0.2022 0.7210 0.9862 1
C C33 4 0.2535 0.1990 0.5134 1
C C34 4 0.2928 0.5215 0.7742 1
C C35 4 0.3496 0.5045 0.8756 1
C C36 4 0.3975 0.2463 0.5363 1
S S37 4 0.0985 0.1684 0.2261 1
S S38 4 0.1351 0.0986 0.8227 1
S S39 4 0.4214 0.1776 0.2520 1
S S40 4 0.4398 0.0838 0.8208 1
N N41 4 0.1558 0.6028 0.4948 1
N N42 4 0.3864 0.1458 0.0335 1
O O43 4 0.1886 0.0574 0.1045 1
O O44 4 0.3358 0.5714 0.4063 1
] | 1.834 | 0.055 | 0.4362 | 0.0585 |
MP | Na2TeSe3 | data_[Na16Te8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.0085]
_cell_length_b [6.0633]
_cell_length_c [12.1710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2TeSe3]
_chemical_formula_sum '[Na16 Te8 Se24]'
_cell_volume [1390.0291]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0719 0.4652 0.1907 1
Na Na1 8 0.2481 0.0113 0.8759 1
Te Te2 8 0.1067 0.0506 0.5077 1
Se Se3 8 0.0856 0.0328 0.6940 1
Se Se4 8 0.0896 0.4632 0.4574 1
Se Se5 8 0.2401 0.9909 0.1167 1
] | 1.203 | 0.0 | 0.3495 | 0.0 |
MP | RbFeBr4 | data_[Rb4Fe4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1914]
_cell_length_b [7.7431]
_cell_length_c [10.1293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbFeBr4]
_chemical_formula_sum '[Rb4 Fe4 Br16]'
_cell_volume [956.2018]
_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 0.1842 0.2500 0.6595 1
Fe Fe1 4 0.0627 0.2500 0.1916 1
Br Br2 8 0.0825 0.0019 0.3258 1
Br Br3 4 0.1119 0.7500 0.9036 1
Br Br4 4 0.2019 0.2500 0.0305 1
] | 1.031 | 0.0 | 0.3205 | 0.0 |
MP | MoP2PbO8 | data_[Mo8P16Pb8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4167]
_cell_length_b [14.5239]
_cell_length_c [6.6684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MoP2PbO8]
_chemical_formula_sum '[Mo8 P16 Pb8 O64]'
_cell_volume [1366.6777]
_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
[
Mo Mo0 8 0.1334 0.1419 0.8134 1
P P1 8 0.1119 0.0960 0.3025 1
P P2 8 0.1283 0.3653 0.9636 1
Pb Pb3 8 0.1237 0.3856 0.4580 1
O O4 8 0.0463 0.3645 0.0824 1
O O5 8 0.1228 0.2855 0.8049 1
O O6 8 0.1281 0.4546 0.8372 1
O O7 8 0.1376 0.1544 0.4978 1
O O8 8 0.1388 0.1500 0.1272 1
O O9 8 0.1559 0.0006 0.3302 1
O O10 8 0.2200 0.3535 0.1336 1
O O11 4 0.0000 0.0784 0.2500 1
O O12 4 0.0000 0.1319 0.7500 1
] | 2.067 | 0.0 | 0.4625 | 0.0 |
MP | Li5Co4(Si3O10)2 | data_[Li5Co4Si6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3413]
_cell_length_b [5.4130]
_cell_length_c [17.0513]
_cell_angle_alpha [94.0353]
_cell_angle_beta [90.1901]
_cell_angle_gamma [119.2535]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Co4(Si3O10)2]
_chemical_formula_sum '[Li5 Co4 Si6 O20]'
_cell_volume [428.6484]
_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 0.1578 0.5940 0.7613 1
Li Li1 1 0.1720 0.5081 0.4462 1
Li Li2 1 0.6640 0.4987 0.0460 1
Li Li3 1 0.8194 0.4942 0.5518 1
Li Li4 1 0.8369 0.3946 0.2496 1
Co Co5 1 0.0094 0.8249 0.9119 1
Co Co6 1 0.0132 0.1856 0.0827 1
Co Co7 1 0.1731 0.1757 0.5814 1
Co Co8 1 0.8127 0.8087 0.4088 1
Si Si9 1 0.1421 0.9991 0.2499 1
Si Si10 1 0.3286 0.8399 0.0983 1
Si Si11 1 0.4713 0.1542 0.4038 1
Si Si12 1 0.5105 0.8419 0.6020 1
Si Si13 1 0.7003 0.1734 0.9020 1
Si Si14 1 0.8621 0.0017 0.7488 1
O O15 1 0.0460 0.1874 0.1987 1
O O16 1 0.0697 0.8626 0.0517 1
O O17 1 0.0998 0.2155 0.6916 1
O O18 1 0.1928 0.1489 0.4495 1
O O19 1 0.2191 0.5568 0.5669 1
O O20 1 0.2398 0.8091 0.1901 1
O O21 1 0.3291 0.5437 0.0695 1
O O22 1 0.3764 0.9018 0.8973 1
O O23 1 0.4360 0.2002 0.3081 1
O O24 1 0.4745 0.8591 0.4131 1
O O25 1 0.4961 0.1340 0.5885 1
O O26 1 0.5436 0.8211 0.6986 1
O O27 1 0.6326 0.1318 0.0887 1
O O28 1 0.7125 0.4672 0.9355 1
O O29 1 0.7710 0.4344 0.4374 1
O O30 1 0.7960 0.8550 0.5612 1
O O31 1 0.8335 0.2279 0.8135 1
O O32 1 0.8921 0.7661 0.2982 1
O O33 1 0.9114 0.0993 0.9545 1
O O34 1 0.9355 0.7926 0.7951 1
] | 0.173 | 0.082 | 0.0972 | 0.0798 |
MP | Li6VFe5O12 | data_[Li12V2Fe10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0818]
_cell_length_b [8.8056]
_cell_length_c [10.0972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li6VFe5O12]
_chemical_formula_sum '[Li12 V2 Fe10 O24]'
_cell_volume [447.4203]
_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 8 0.1158 0.1681 0.7524 1
Li Li1 4 0.1078 0.5001 0.7503 1
V V2 2 0.0000 0.0003 0.0000 1
Fe Fe3 4 0.0000 0.1679 0.5000 1
Fe Fe4 4 0.0000 0.3357 0.0000 1
Fe Fe5 2 0.0000 0.5015 0.5000 1
O O6 8 0.1239 0.3344 0.3904 1
O O7 8 0.1932 0.8347 0.1138 1
O O8 4 0.1404 0.0058 0.3934 1
O O9 4 0.1930 0.5002 0.1158 1
] | 0.012 | 0.084 | 0.0122 | 0.0813 |
MP | CeZr7O16 | data_[Ce2Zr14O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.9262]
_cell_length_b [7.3391]
_cell_length_c [6.4627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CeZr7O16]
_chemical_formula_sum '[Ce2 Zr14 O32]'
_cell_volume [573.1719]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0010 1
Zr Zr1 4 0.0010 0.2512 0.5019 1
Zr Zr2 4 0.2489 0.2532 0.9983 1
Zr Zr3 2 0.2492 0.5000 0.4960 1
Zr Zr4 2 0.2522 0.0000 0.5018 1
Zr Zr5 2 0.4984 0.0000 0.0021 1
O O6 4 0.0531 0.2637 0.8942 1
O O7 4 0.1746 0.2484 0.6507 1
O O8 4 0.2990 0.2499 0.4019 1
O O9 4 0.4244 0.2458 0.1510 1
O O10 2 0.0755 0.5000 0.3496 1
O O11 2 0.0770 0.0000 0.3639 1
O O12 2 0.2019 0.0000 0.0985 1
O O13 2 0.2055 0.5000 0.1114 1
O O14 2 0.3165 0.5000 0.8473 1
O O15 2 0.3267 0.0000 0.8472 1
O O16 2 0.4470 0.0000 0.5885 1
O O17 2 0.4480 0.5000 0.5968 1
] | 2.285 | 0.047 | 0.485 | 0.0518 |
MP | BaReH9 | data_[Ba2Re2H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2541]
_cell_length_b [5.2541]
_cell_length_c [9.6853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaReH9]
_chemical_formula_sum '[Ba2 Re2 H18]'
_cell_volume [231.5500]
_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 0.0000 1
Re Re1 2 0.3333 0.6667 0.2500 1
H H2 12 0.0664 0.5332 0.1254 1
H H3 6 0.1492 0.2985 0.2500 1
] | 3.835 | 0.0 | 0.6074 | 0.0 |
MP | Tb4Mo4O11 | data_[Tb16Mo16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.8582]
_cell_length_b [16.0971]
_cell_length_c [5.7484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Tb4Mo4O11]
_chemical_formula_sum '[Tb16 Mo16 O44]'
_cell_volume [1004.7456]
_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 0.0779 0.0986 0.5000 1
Tb Tb1 4 0.0981 0.2371 0.0000 1
Tb Tb2 4 0.1169 0.9227 0.0000 1
Tb Tb3 4 0.1844 0.7769 0.5000 1
Mo Mo4 8 0.1347 0.5854 0.2755 1
Mo Mo5 4 0.0827 0.4400 0.0000 1
Mo Mo6 4 0.0957 0.4291 0.5000 1
O O7 8 0.0393 0.8273 0.2472 1
O O8 8 0.1886 0.3612 0.2370 1
O O9 8 0.2259 0.1739 0.2635 1
O O10 4 0.0000 0.0000 0.2453 1
O O11 4 0.0406 0.6659 0.5000 1
O O12 4 0.0480 0.6531 0.0000 1
O O13 4 0.2293 0.5234 0.0000 1
O O14 4 0.2456 0.5135 0.5000 1
] | 0.184 | 0.187 | 0.1018 | 0.1485 |
MP | NaSr2ReO6 | data_[Na4Sr8Re4O24]
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
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2154]
_cell_length_b [8.2154]
_cell_length_c [8.2154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaSr2ReO6]
_chemical_formula_sum '[Na4 Sr8 Re4 O24]'
_cell_volume [554.4824]
_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 0.0000 0.5000 1
Sr Sr1 8 0.2500 0.2500 0.2500 1
Re Re2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2306 1
] | 1.773 | 0.045 | 0.4289 | 0.0501 |
MP | Hg2Pb(SI)2 | data_[Hg8Pb4S8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [13.8170]
_cell_length_b [13.8170]
_cell_length_c [4.7107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hg2Pb(SI)2]
_chemical_formula_sum '[Hg8 Pb4 S8 I8]'
_cell_volume [899.3113]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0862 0.1676 0.0000 1
Pb Pb1 4 0.1366 0.6367 0.5000 1
S S2 8 0.0754 0.7631 0.0000 1
I I3 4 0.1944 0.3056 0.5000 1
I I4 2 0.0000 0.0000 0.5000 1
I I5 2 0.0000 0.5000 0.0000 1
] | 1.632 | 0.02 | 0.4112 | 0.0264 |
MP | Ca2IN | data_[Ca4I2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8179]
_cell_length_b [3.8179]
_cell_length_c [14.6596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ca2IN]
_chemical_formula_sum '[Ca4 I2 N2]'
_cell_volume [185.0600]
_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 4 0.3333 0.6667 0.0821 1
I I1 2 0.3333 0.6667 0.7500 1
N N2 2 0.0000 0.0000 0.0000 1
] | 2.348 | 0.0 | 0.4912 | 0.0 |
MP | MnHgC4(SN)4 | data_[Mn2Hg2C8S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.4225]
_cell_length_b [11.4225]
_cell_length_c [4.6023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [MnHgC4(SN)4]
_chemical_formula_sum '[Mn2 Hg2 C8 S8 N8]'
_cell_volume [600.4792]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
C C2 8 0.0791 0.7271 0.8895 1
S S3 8 0.1221 0.8435 0.7122 1
N N4 8 0.0501 0.6412 0.0132 1
] | 1.374 | 0.159 | 0.3758 | 0.1317 |
MP | Ba2ZrC8O19 | data_[Ba8Zr4C32O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
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 [9.6910]
_cell_length_b [30.1784]
_cell_length_c [8.8663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2ZrC8O19]
_chemical_formula_sum '[Ba8 Zr4 C32 O76]'
_cell_volume [2238.0707]
_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 0.2215 0.7500 1
Ba Ba1 4 0.0000 0.4888 0.7500 1
Zr Zr2 4 0.0000 0.1359 0.2500 1
C C3 8 0.2057 0.3025 0.6267 1
C C4 8 0.2114 0.0719 0.5541 1
C C5 8 0.2143 0.1934 0.1717 1
C C6 8 0.2390 0.4358 0.5851 1
O O7 8 0.0798 0.1726 0.0950 1
O O8 8 0.0849 0.2792 0.5457 1
O O9 8 0.1017 0.1010 0.5085 1
O O10 8 0.1307 0.4636 0.5538 1
O O11 8 0.1867 0.0871 0.2756 1
O O12 8 0.2090 0.3180 0.2480 1
O O13 8 0.2176 0.1752 0.4324 1
O O14 8 0.2212 0.4499 0.3073 1
O O15 8 0.2232 0.2895 0.9072 1
O O16 4 0.0000 0.1213 0.7500 1
] | 0.49 | 0.536 | 0.2023 | 0.3095 |
MP | KLiH2WO5 | data_[K8Li8H16W8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8679]
_cell_length_b [13.0288]
_cell_length_c [10.8374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KLiH2WO5]
_chemical_formula_sum '[K8 Li8 H16 W8 O40]'
_cell_volume [1110.9218]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1930 0.6313 0.6971 1
Li Li1 8 0.0177 0.6772 0.4307 1
H H2 8 0.1618 0.0306 0.9467 1
H H3 8 0.2446 0.1385 0.9751 1
W W4 8 0.0614 0.1245 0.3694 1
O O5 8 0.0331 0.5036 0.1702 1
O O6 8 0.0703 0.6937 0.0187 1
O O7 8 0.0788 0.2037 0.2316 1
O O8 8 0.1356 0.1052 0.9496 1
O O9 8 0.2276 0.6006 0.4340 1
] | 5.157 | 0.005 | 0.6809 | 0.0088 |
MP | V3As2O9 | data_[V6As4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.9012]
_cell_length_b [6.4768]
_cell_length_c [6.5378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V3As2O9]
_chemical_formula_sum '[V6 As4 O18]'
_cell_volume [363.6837]
_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 0.0769 0.5000 0.3039 1
V V1 2 0.4076 0.0000 0.7131 1
V V2 2 0.4790 0.5000 0.4740 1
As As3 2 0.1818 0.0000 0.1858 1
As As4 2 0.3181 0.5000 0.8126 1
O O5 4 0.0809 0.1911 0.3109 1
O O6 4 0.4204 0.3081 0.6848 1
O O7 2 0.1301 0.5000 0.6304 1
O O8 2 0.2151 0.0000 0.6959 1
O O9 2 0.2983 0.5000 0.2981 1
O O10 2 0.3668 0.0000 0.3774 1
O O11 2 0.4944 0.0000 0.9816 1
] | 1.27 | 0.048 | 0.3601 | 0.0526 |
MP | SrI2O | data_[Sr4I8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5706]
_cell_length_b [4.4548]
_cell_length_c [8.8317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrI2O]
_chemical_formula_sum '[Sr4 I8 O4]'
_cell_volume [533.9088]
_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 0.1515 0.7500 0.8935 1
I I1 4 0.1056 0.2500 0.1859 1
I I2 4 0.1237 0.2500 0.5625 1
O O3 4 0.1449 0.2500 0.7878 1
] | 1.902 | 0.22 | 0.4441 | 0.1673 |
MP | Na3Sr4La3Ti10O30 | data_[Na12Sr16La12Ti40O120]
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
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [7.8188]
_cell_length_b [39.0809]
_cell_length_c [7.8891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Na3Sr4La3Ti10O30]
_chemical_formula_sum '[Na12 Sr16 La12 Ti40 O120]'
_cell_volume [2410.6381]
_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 8 0.0000 0.0997 0.2503 1
Na Na1 4 0.0000 0.0000 0.7501 1
Sr Sr2 8 0.0000 0.1992 0.2482 1
Sr Sr3 8 0.0000 0.1999 0.7490 1
La La4 8 0.0000 0.0996 0.7520 1
La La5 4 0.0000 0.0000 0.2498 1
Ti Ti6 16 0.2486 0.1487 0.0001 1
Ti Ti7 16 0.2493 0.0496 0.5005 1
Ti Ti8 8 0.2500 0.2500 0.4996 1
O O9 16 0.2116 0.0992 0.9943 1
O O10 16 0.2255 0.1994 0.4983 1
O O11 16 0.2436 0.1485 0.7498 1
O O12 16 0.2498 0.0497 0.2504 1
O O13 8 0.0000 0.0416 0.0076 1
O O14 8 0.0000 0.0578 0.5072 1
O O15 8 0.0000 0.1424 0.5074 1
O O16 8 0.0000 0.1548 0.9987 1
O O17 8 0.0000 0.2453 0.0008 1
O O18 8 0.2084 0.0000 0.4928 1
O O19 8 0.2500 0.2500 0.2495 1
] | 1.816 | 0.01 | 0.434 | 0.0152 |
MP | Tb(CuS)3 | data_[Tb6Cu18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.6901]
_cell_length_b [6.6901]
_cell_length_c [19.1469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb(CuS)3]
_chemical_formula_sum '[Tb6 Cu18 S18]'
_cell_volume [742.1625]
_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
[
Tb Tb0 6 0.0000 0.0000 0.1665 1
Cu Cu1 18 0.0001 0.6618 0.6233 1
S S2 18 0.0001 0.6658 0.0825 1
] | 1.341 | 0.0 | 0.3709 | 0.0 |
MP | Zr3N4 | data_[Zr24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.2112]
_cell_length_b [9.2112]
_cell_length_c [9.2112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zr3N4]
_chemical_formula_sum '[Zr24 N32]'
_cell_volume [781.5481]
_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
[
Zr Zr0 16 0.1250 0.1250 0.1250 1
Zr Zr1 8 0.0000 0.0000 0.5000 1
N N2 32 0.1172 0.1172 0.8828 1
] | 0.563 | 0.043 | 0.2215 | 0.0483 |
MP | ZrBr4 | data_[Zr8Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.9479]
_cell_length_b [12.9479]
_cell_length_c [12.9479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [ZrBr4]
_chemical_formula_sum '[Zr8 Br32]'
_cell_volume [2170.6850]
_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
[
Zr Zr0 8 0.1272 0.1272 0.1272 1
Br Br1 24 0.0145 0.2378 0.0177 1
Br Br2 8 0.2381 0.2381 0.2381 1
] | 3.771 | 0.0 | 0.6033 | 0.0 |
MP | CsTe4 | data_[Cs4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1753]
_cell_length_b [7.3429]
_cell_length_c [14.2728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsTe4]
_chemical_formula_sum '[Cs4 Te16]'
_cell_volume [855.1224]
_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 0.1438 0.6207 0.8521 1
Te Te1 4 0.1289 0.1082 0.9681 1
Te Te2 4 0.3502 0.0175 0.7132 1
Te Te3 4 0.3776 0.0589 0.1255 1
Te Te4 4 0.4634 0.6939 0.0670 1
] | 0.515 | 0.0 | 0.2091 | 0.0 |
MP | LiGa2Au | data_[Li2Ga4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3696]
_cell_length_b [10.5059]
_cell_length_c [14.8256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiGa2Au]
_chemical_formula_sum '[Li2 Ga4 Au2]'
_cell_volume [1615.1318]
_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
Ga Ga1 4 0.2406 0.5000 0.5000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.007 | 1.278 | 0.0079 | 0.5212 |
MP | Y(ZnP)3 | data_[Y2Zn6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9967]
_cell_length_b [3.9967]
_cell_length_c [19.8836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Y(ZnP)3]
_chemical_formula_sum '[Y2 Zn6 P6]'
_cell_volume [275.0581]
_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 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.3333 0.6667 0.1283 1
Zn Zn2 2 0.3333 0.6667 0.7500 1
P P3 4 0.3333 0.6667 0.5841 1
P P4 2 0.3333 0.6667 0.2500 1
] | 0.233 | 0.0 | 0.1209 | 0.0 |
MP | Li2NiO2 | data_[Li4Ni2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.8230]
_cell_length_b [3.7486]
_cell_length_c [9.1618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2NiO2]
_chemical_formula_sum '[Li4 Ni2 O4]'
_cell_volume [96.9530]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.2957 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.3581 1
] | 0.621 | 0.093 | 0.2359 | 0.0879 |
MP | Cs2Na2B10O17 | data_[Cs8Na8B40O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.0911]
_cell_length_b [6.6348]
_cell_length_c [11.2028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Na2B10O17]
_chemical_formula_sum '[Cs8 Na8 B40 O68]'
_cell_volume [1588.9245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0604 0.3055 0.0966 1
Na Na1 8 0.2337 0.4543 0.1839 1
B B2 8 0.0555 0.1969 0.7378 1
B B3 8 0.1452 0.1791 0.6411 1
B B4 8 0.1548 0.3607 0.8492 1
B B5 8 0.1656 0.2801 0.4374 1
B B6 8 0.1796 0.0702 0.0032 1
O O7 8 0.0787 0.1343 0.6421 1
O O8 8 0.0846 0.3381 0.8219 1
O O9 8 0.1440 0.3239 0.5384 1
O O10 8 0.1706 0.4204 0.3511 1
O O11 8 0.1733 0.0169 0.1180 1
O O12 8 0.1803 0.2703 0.9742 1
O O13 8 0.1806 0.2671 0.7555 1
O O14 8 0.1833 0.0811 0.4174 1
O O15 4 0.0000 0.1091 0.7500 1
] | 4.774 | 0.0 | 0.6616 | 0.0 |
MP | LiFe2OF3 | data_[Li4Fe8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2298]
_cell_length_b [6.2780]
_cell_length_c [8.6267]
_cell_angle_alpha [91.0560]
_cell_angle_beta [90.0399]
_cell_angle_gamma [90.1968]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe2OF3]
_chemical_formula_sum '[Li4 Fe8 O4 F12]'
_cell_volume [337.3378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0007 0.2594 0.7463 1
Li Li1 1 0.2689 0.9891 0.5056 1
Li Li2 1 0.4984 0.2535 0.7484 1
Li Li3 1 0.7520 0.9930 0.9823 1
Fe Fe4 1 0.0059 0.7506 0.2362 1
Fe Fe5 1 0.2137 0.7758 0.8725 1
Fe Fe6 1 0.2440 0.1786 0.1212 1
Fe Fe7 1 0.2623 0.5073 0.5096 1
Fe Fe8 1 0.5067 0.7456 0.2720 1
Fe Fe9 1 0.7307 0.7603 0.6385 1
Fe Fe10 1 0.7473 0.2875 0.3700 1
Fe Fe11 1 0.7531 0.5059 0.9995 1
O O12 1 0.2617 0.9466 0.2588 1
O O13 1 0.4755 0.7343 0.5156 1
O O14 1 0.7545 0.5401 0.2458 1
O O15 1 0.9609 0.7515 0.9942 1
F F16 1 0.0142 0.7532 0.5095 1
F F17 1 0.0274 0.2737 0.5044 1
F F18 1 0.2476 0.4779 0.7562 1
F F19 1 0.2494 0.0392 0.7468 1
F F20 1 0.2531 0.4777 0.2395 1
F F21 1 0.4894 0.2408 0.5088 1
F F22 1 0.5109 0.7593 0.9859 1
F F23 1 0.5227 0.2462 0.9924 1
F F24 1 0.7468 0.4682 0.7510 1
F F25 1 0.7590 0.0364 0.7517 1
F F26 1 0.7612 0.0083 0.2479 1
F F27 1 0.9821 0.2398 0.9894 1
] | 2.251 | 0.084 | 0.4816 | 0.0813 |
MP | Ba3Mn2RuO9 | data_[Ba9Mn6Ru3O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8328]
_cell_length_b [5.8328]
_cell_length_c [21.8377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3Mn2RuO9]
_chemical_formula_sum '[Ba9 Mn6 Ru3 O27]'
_cell_volume [643.4185]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.0016 1
Ba Ba1 3 0.0000 0.0000 0.2170 1
Ba Ba2 3 0.0000 0.0000 0.7828 1
Mn Mn3 3 0.0000 0.0000 0.3816 1
Mn Mn4 3 0.0000 0.0000 0.4990 1
Ru Ru5 3 0.0000 0.0000 0.6185 1
O O6 9 0.0349 0.5175 0.2231 1
O O7 9 0.1685 0.3370 0.3320 1
O O8 9 0.1840 0.3680 0.1114 1
] | 0.198 | 0.027 | 0.1074 | 0.0335 |
MP | Li2GeO3 | data_[Li8Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.7284]
_cell_length_b [5.5482]
_cell_length_c [4.9348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li2GeO3]
_chemical_formula_sum '[Li8 Ge4 O12]'
_cell_volume [266.3574]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1744 0.3420 0.9883 1
Ge Ge1 4 0.0000 0.1781 0.4984 1
O O2 8 0.1526 0.3171 0.5897 1
O O3 4 0.0000 0.1345 0.1276 1
] | 3.568 | 0.0 | 0.5898 | 0.0 |
MP | PrBS3 | data_[Pr4B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.6760]
_cell_length_b [6.0327]
_cell_length_c [8.9960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PrBS3]
_chemical_formula_sum '[Pr4 B4 S12]'
_cell_volume [416.5778]
_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
[
Pr Pr0 4 0.1140 0.9292 0.0668 1
B B1 4 0.1462 0.4038 0.8956 1
S S2 4 0.0020 0.4043 0.0539 1
S S3 4 0.1731 0.1654 0.7734 1
S S4 4 0.2043 0.1341 0.3644 1
] | 2.444 | 0.0 | 0.5003 | 0.0 |
MP | SrICl | data_[Sr4I4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4484]
_cell_length_b [4.5390]
_cell_length_c [10.3418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrICl]
_chemical_formula_sum '[Sr4 I4 Cl4]'
_cell_volume [396.5839]
_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 0.1864 0.2500 0.1296 1
I I1 4 0.0017 0.2500 0.6758 1
Cl Cl2 4 0.1529 0.7500 0.9501 1
] | 3.767 | 0.027 | 0.6031 | 0.0335 |
MP | Cs3Nd(MoO4)3 | data_[Cs12Nd4Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5360]
_cell_length_b [6.5258]
_cell_length_c [26.4223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3Nd(MoO4)3]
_chemical_formula_sum '[Cs12 Nd4 Mo12 O48]'
_cell_volume [1644.2719]
_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 0.0247 0.2500 0.5921 1
Cs Cs1 4 0.1039 0.2500 0.1799 1
Cs Cs2 4 0.1884 0.2500 0.7590 1
Nd Nd3 4 0.1815 0.7500 0.9592 1
Mo Mo4 4 0.0194 0.7500 0.0994 1
Mo Mo5 4 0.1152 0.2500 0.3257 1
Mo Mo6 4 0.2473 0.7500 0.5242 1
O O7 8 0.0214 0.0241 0.3067 1
O O8 8 0.0858 0.0210 0.9059 1
O O9 8 0.1783 0.5261 0.4921 1
O O10 4 0.0641 0.2500 0.0188 1
O O11 4 0.0960 0.7500 0.1613 1
O O12 4 0.1473 0.2500 0.3938 1
O O13 4 0.1582 0.7500 0.0536 1
O O14 4 0.1983 0.7500 0.5885 1
O O15 4 0.2209 0.7500 0.7922 1
] | 3.742 | 0.0 | 0.6014 | 0.0 |
MP | LiVPO5 | data_[Li4V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9763]
_cell_length_b [10.4650]
_cell_length_c [7.2226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVPO5]
_chemical_formula_sum '[Li4 V4 P4 O20]'
_cell_volume [353.9053]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0374 0.6051 0.6641 1
V V1 4 0.4203 0.5776 0.3200 1
P P2 4 0.1980 0.1500 0.4726 1
O O3 4 0.1165 0.6905 0.1520 1
O O4 4 0.2002 0.0729 0.6556 1
O O5 4 0.2663 0.5409 0.4992 1
O O6 4 0.3249 0.0704 0.3420 1
O O7 4 0.3554 0.2229 0.0344 1
] | 1.707 | 0.028 | 0.4208 | 0.0345 |
MP | Ti2Cu(PO4)3 | data_[Ti12Cu6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6566]
_cell_length_b [8.6566]
_cell_length_c [21.2028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ti2Cu(PO4)3]
_chemical_formula_sum '[Ti12 Cu6 P18 O72]'
_cell_volume [1376.0092]
_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
[
Ti Ti0 12 0.0000 0.0000 0.1417 1
Cu Cu1 6 0.0000 0.0000 0.0000 1
P P2 18 0.0000 0.2890 0.2500 1
O O3 36 0.0064 0.1902 0.1906 1
O O4 36 0.0240 0.1893 0.9181 1
] | 0.563 | 0.009 | 0.2215 | 0.014 |
MP | CsHo(MoO4)2 | data_[Cs2Ho2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.7891]
_cell_length_b [5.0693]
_cell_length_c [8.2456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsHo(MoO4)2]
_chemical_formula_sum '[Cs2 Ho2 Mo4 O16]'
_cell_volume [408.9328]
_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 0.5000 0.4673 0.2500 1
Ho Ho1 2 0.0000 0.4988 0.7500 1
Mo Mo2 4 0.1907 0.0240 0.0082 1
O O3 4 0.0658 0.2541 0.5027 1
O O4 4 0.1790 0.2410 0.1815 1
O O5 4 0.1802 0.2412 0.8338 1
O O6 4 0.3560 0.1100 0.5172 1
] | 3.541 | 0.0 | 0.588 | 0.0 |
MP | Sr2HfO4 | data_[Sr16Hf8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [5.7388]
_cell_length_b [5.7388]
_cell_length_c [26.2875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Sr2HfO4]
_chemical_formula_sum '[Sr16 Hf8 O32]'
_cell_volume [865.7586]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 16 0.0000 0.0000 0.1746 1
Hf Hf1 8 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.0000 0.0805 1
O O3 16 0.1993 0.1993 0.7500 1
] | 3.989 | 0.013 | 0.6171 | 0.0188 |
MP | Cs2KCr(CN)6 | data_[Cs4K2Cr2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8366]
_cell_length_b [8.4280]
_cell_length_c [13.7765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2KCr(CN)6]
_chemical_formula_sum '[Cs4 K2 Cr2 C12 N12]'
_cell_volume [754.3719]
_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 4 0.2784 0.0771 0.7525 1
K K1 2 0.5000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
C C3 4 0.0875 0.0279 0.1693 1
C C4 4 0.1715 0.7038 0.5462 1
C C5 4 0.2502 0.1282 0.0361 1
N N6 4 0.1383 0.0468 0.2666 1
N N7 4 0.2730 0.6807 0.0744 1
N N8 4 0.3953 0.2017 0.0579 1
] | 0.323 | 0.158 | 0.1524 | 0.1311 |
MP | Li5V3P8O29 | data_[Li20V12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.9792]
_cell_length_b [9.7986]
_cell_length_c [13.9267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5V3P8O29]
_chemical_formula_sum '[Li20 V12 P32 O116]'
_cell_volume [2317.0019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0477 0.2778 0.5609 1
Li Li1 4 0.1127 0.2074 0.0583 1
Li Li2 4 0.1614 0.0665 0.4398 1
Li Li3 4 0.3408 0.4311 0.5593 1
Li Li4 4 0.3856 0.2926 0.9390 1
V V5 4 0.2165 0.2176 0.2508 1
V V6 4 0.2846 0.2849 0.7482 1
V V7 4 0.4984 0.0685 0.2540 1
P P8 4 0.0434 0.2730 0.3430 1
P P9 4 0.1165 0.2045 0.8412 1
P P10 4 0.1592 0.0712 0.6572 1
P P11 4 0.1654 0.4997 0.1272 1
P P12 4 0.3330 0.0014 0.8733 1
P P13 4 0.3410 0.4284 0.3431 1
P P14 4 0.3845 0.2960 0.1588 1
P P15 4 0.4577 0.2243 0.6565 1
O O16 4 0.0044 0.2400 0.0709 1
O O17 4 0.0427 0.2976 0.8356 1
O O18 4 0.0487 0.4299 0.3238 1
O O19 4 0.0914 0.4202 0.6697 1
O O20 4 0.1054 0.1040 0.7500 1
O O21 4 0.1197 0.1218 0.9308 1
O O22 4 0.1206 0.1214 0.5681 1
O O23 4 0.1258 0.2084 0.3433 1
O O24 4 0.1642 0.3487 0.1698 1
O O25 4 0.1652 0.4979 0.0208 1
O O26 4 0.1683 0.0859 0.1593 1
O O27 4 0.1910 0.2888 0.8244 1
O O28 4 0.2397 0.1417 0.6763 1
O O29 4 0.2431 0.4307 0.6673 1
O O30 4 0.2570 0.0706 0.3332 1
O O31 4 0.2603 0.3623 0.3235 1
O O32 4 0.3107 0.2094 0.1756 1
O O33 4 0.3319 0.4133 0.8388 1
O O34 4 0.3356 0.0006 0.4798 1
O O35 4 0.3372 0.1499 0.8329 1
O O36 4 0.3743 0.2881 0.6577 1
O O37 4 0.3777 0.3835 0.4343 1
O O38 4 0.3812 0.3795 0.0683 1
O O39 4 0.3960 0.3954 0.2504 1
O O40 4 0.4076 0.0752 0.3259 1
O O41 4 0.4528 0.0687 0.6779 1
O O42 4 0.4596 0.2052 0.1607 1
O O43 4 0.4982 0.2904 0.7528 1
O O44 4 0.4987 0.2551 0.9338 1
] | 1.119 | 0.036 | 0.3357 | 0.042 |
MP | RbGeCl3 | data_[Rb4Ge4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.0289]
_cell_length_b [7.4375]
_cell_length_c [10.9301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbGeCl3]
_chemical_formula_sum '[Rb4 Ge4 Cl12]'
_cell_volume [652.6916]
_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 0.0757 0.4749 0.7499 1
Ge Ge1 4 0.0304 0.9856 0.9803 1
Cl Cl2 4 0.0025 0.9280 0.7654 1
Cl Cl3 4 0.1808 0.7141 0.0291 1
Cl Cl4 4 0.2221 0.6700 0.4602 1
] | 2.57 | 0.019 | 0.5119 | 0.0254 |
MP | Na2Sr2Nb4O13 | data_[Na4Sr4Nb8O26]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.5412]
_cell_length_b [7.5911]
_cell_length_c [10.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Na2Sr2Nb4O13]
_chemical_formula_sum '[Na4 Sr4 Nb8 O26]'
_cell_volume [611.0047]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2299 0.0000 0.7583 1
Sr Sr1 4 0.0000 0.2388 0.9913 1
Nb Nb2 4 0.0000 0.2504 0.5005 1
Nb Nb3 4 0.2494 0.0000 0.2499 1
O O4 8 0.1896 0.1855 0.3756 1
O O5 8 0.1950 0.3081 0.6242 1
O O6 2 0.0000 0.0000 0.1833 1
O O7 2 0.0000 0.0000 0.5592 1
O O8 2 0.0000 0.0000 0.8779 1
O O9 2 0.0000 0.5000 0.4348 1
O O10 2 0.0000 0.5000 0.8204 1
] | 2.235 | 0.109 | 0.48 | 0.0992 |
MP | K2TlInI6 | data_[K8Tl4In4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.5086]
_cell_length_b [12.5086]
_cell_length_c [12.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TlInI6]
_chemical_formula_sum '[K8 Tl4 In4 I24]'
_cell_volume [1957.1731]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2356 1
] | 0.833 | 0.082 | 0.2828 | 0.0798 |
MP | Ba(LaS2)2 | data_[Ba4La8S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.9871]
_cell_length_b [8.9871]
_cell_length_c [8.9257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ba(LaS2)2]
_chemical_formula_sum '[Ba4 La8 S16]'
_cell_volume [720.9045]
_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 0.0000 0.5000 1
La La1 8 0.1258 0.2500 0.1250 1
S S2 16 0.0769 0.1685 0.8135 1
] | 2.068 | 0.013 | 0.4626 | 0.0188 |
MP | Li3Fe4(BO3)4 | data_[Li6Fe8B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2447]
_cell_length_b [9.0119]
_cell_length_c [11.3945]
_cell_angle_alpha [67.3346]
_cell_angle_beta [77.2285]
_cell_angle_gamma [89.6699]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe4(BO3)4]
_chemical_formula_sum '[Li6 Fe8 B8 O24]'
_cell_volume [482.7825]
_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 0.2306 0.2544 0.1628 1
Li Li1 1 0.4717 0.4618 0.4109 1
Li Li2 1 0.5160 0.4900 0.6664 1
Li Li3 1 0.7074 0.7233 0.9032 1
Li Li4 1 0.7402 0.7600 0.1592 1
Li Li5 1 0.9704 0.9624 0.4147 1
Fe Fe6 1 0.0353 0.3365 0.6345 1
Fe Fe7 1 0.2255 0.5465 0.8878 1
Fe Fe8 1 0.2548 0.9433 0.1236 1
Fe Fe9 1 0.4732 0.1500 0.3810 1
Fe Fe10 1 0.5060 0.8496 0.6317 1
Fe Fe11 1 0.7371 0.0695 0.8804 1
Fe Fe12 1 0.7550 0.4327 0.1314 1
Fe Fe13 1 0.9865 0.6470 0.3798 1
B B14 1 0.0100 0.6819 0.6265 1
B B15 1 0.2359 0.8946 0.8761 1
B B16 1 0.2672 0.6071 0.1264 1
B B17 1 0.4744 0.8102 0.3816 1
B B18 1 0.5348 0.1864 0.6300 1
B B19 1 0.7346 0.3999 0.8741 1
B B20 1 0.7618 0.1061 0.1278 1
B B21 1 0.9801 0.3139 0.3752 1
O O22 1 0.0155 0.1066 0.1377 1
O O23 1 0.0938 0.4162 0.4180 1
O O24 1 0.1050 0.7098 0.1668 1
O O25 1 0.1061 0.1843 0.3625 1
O O26 1 0.1589 0.4883 0.0966 1
O O27 1 0.2302 0.8385 0.3514 1
O O28 1 0.2586 0.6699 0.6551 1
O O29 1 0.3674 0.9895 0.9184 1
O O30 1 0.3824 0.7881 0.8299 1
O O31 1 0.4214 0.3302 0.6067 1
O O32 1 0.4422 0.0737 0.5901 1
O O33 1 0.4884 0.4081 0.8535 1
O O34 1 0.5356 0.6263 0.1107 1
O O35 1 0.5842 0.9129 0.4283 1
O O36 1 0.5955 0.2104 0.1647 1
O O37 1 0.6070 0.6871 0.3617 1
O O38 1 0.6615 0.9971 0.0842 1
O O39 1 0.7364 0.3425 0.3438 1
O O40 1 0.7468 0.1567 0.6871 1
O O41 1 0.8353 0.5097 0.9149 1
O O42 1 0.8705 0.8136 0.6239 1
O O43 1 0.8870 0.2812 0.8509 1
O O44 1 0.9055 0.5635 0.5972 1
O O45 1 0.9704 0.8980 0.8838 1
] | 1.658 | 0.035 | 0.4146 | 0.0411 |
MP | KRb2ZrOF5 | data_[K2Rb4Zr2O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [6.5699]
_cell_length_b [6.5699]
_cell_length_c [9.3824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [KRb2ZrOF5]
_chemical_formula_sum '[K2 Rb4 Zr2 O2 F10]'
_cell_volume [404.9734]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2534 1
K K1 2 0.0000 0.0000 0.4982 1
Zr Zr2 2 0.0000 0.0000 0.0185 1
O O3 2 0.0000 0.0000 0.2196 1
F F4 8 0.2241 0.2241 0.9945 1
F F5 2 0.0000 0.0000 0.7791 1
] | 4.584 | 0.02 | 0.6515 | 0.0264 |
MP | CsRb2Sb4F15 | data_[Cs4Rb8Sb16F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0627]
_cell_length_b [29.1929]
_cell_length_c [8.1437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsRb2Sb4F15]
_chemical_formula_sum '[Cs4 Rb8 Sb16 F60]'
_cell_volume [1731.5125]
_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 0.2062 0.0688 0.2073 1
Rb Rb1 4 0.1769 0.1488 0.6617 1
Rb Rb2 4 0.3566 0.7156 0.8651 1
Sb Sb3 4 0.1363 0.2103 0.1258 1
Sb Sb4 4 0.2464 0.0019 0.7502 1
Sb Sb5 4 0.2806 0.5720 0.8097 1
Sb Sb6 4 0.3432 0.6415 0.3370 1
F F7 4 0.0267 0.0216 0.8099 1
F F8 4 0.0445 0.2404 0.7552 1
F F9 4 0.0721 0.6325 0.2257 1
F F10 4 0.1008 0.6229 0.7283 1
F F11 4 0.1255 0.0465 0.5507 1
F F12 4 0.2240 0.5663 0.5437 1
F F13 4 0.2647 0.1823 0.3677 1
F F14 4 0.2980 0.6937 0.1705 1
F F15 4 0.3127 0.6897 0.5015 1
F F16 4 0.3156 0.1662 0.0648 1
F F17 4 0.3331 0.6040 0.0911 1
F F18 4 0.3352 0.2450 0.6840 1
F F19 4 0.3756 0.0485 0.9356 1
F F20 4 0.4620 0.0102 0.6783 1
F F21 4 0.4786 0.6156 0.8341 1
] | 4.018 | 0.0 | 0.6189 | 0.0 |
MP | Li5Ti2Fe3O10 | data_[Li5Ti2Fe3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1680]
_cell_length_b [5.2384]
_cell_length_c [7.8407]
_cell_angle_alpha [72.0185]
_cell_angle_beta [71.1045]
_cell_angle_gamma [80.0753]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Ti2Fe3O10]
_chemical_formula_sum '[Li5 Ti2 Fe3 O10]'
_cell_volume [190.3992]
_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 0.4863 0.3996 0.2099 1
Li Li1 2 0.4948 0.7799 0.4050 1
Li Li2 1 0.0000 0.5000 0.5000 1
Ti Ti3 2 0.0218 0.9042 0.6942 1
Fe Fe4 2 0.0009 0.6874 0.1061 1
Fe Fe5 1 0.5000 0.0000 0.0000 1
O O6 2 0.2185 0.1342 0.4601 1
O O7 2 0.2289 0.5769 0.6603 1
O O8 2 0.2452 0.9512 0.8458 1
O O9 2 0.2503 0.3154 0.0670 1
O O10 2 0.2528 0.7841 0.2401 1
] | 1.5 | 0.026 | 0.3936 | 0.0325 |
MP | Dy2TiO5 | data_[Dy16Ti8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2551]
_cell_length_b [7.4998]
_cell_length_c [17.7304]
_cell_angle_alpha [88.2580]
_cell_angle_beta [89.7964]
_cell_angle_gamma [61.1426]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy2TiO5]
_chemical_formula_sum '[Dy16 Ti8 O40]'
_cell_volume [844.4850]
_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
[
Dy Dy0 1 0.0153 0.4678 0.9990 1
Dy Dy1 1 0.1594 0.2050 0.3179 1
Dy Dy2 1 0.1898 0.6201 0.8280 1
Dy Dy3 1 0.3250 0.8436 0.1584 1
Dy Dy4 1 0.3887 0.2891 0.1552 1
Dy Dy5 1 0.4613 0.5489 1.0000 1
Dy Dy6 1 0.5142 0.4912 0.5206 1
Dy Dy7 1 0.5152 0.0087 0.5051 1
Dy Dy8 1 0.6625 0.6942 0.3437 1
Dy Dy9 1 0.6834 0.1434 0.8506 1
Dy Dy10 1 0.6945 0.1628 0.3308 1
Dy Dy11 1 0.6955 0.6234 0.8254 1
Dy Dy12 1 0.8463 0.8187 0.1727 1
Dy Dy13 1 0.8547 0.8074 0.6726 1
Dy Dy14 1 0.9933 0.5313 0.5016 1
Dy Dy15 1 0.9950 0.0206 0.5046 1
Ti Ti16 1 0.0118 0.9832 0.0026 1
Ti Ti17 1 0.1652 0.1647 0.8312 1
Ti Ti18 1 0.1733 0.6516 0.3374 1
Ti Ti19 1 0.3380 0.8298 0.6744 1
Ti Ti20 1 0.3448 0.3143 0.6642 1
Ti Ti21 1 0.5167 0.9737 0.9960 1
Ti Ti22 1 0.8316 0.3442 0.1637 1
Ti Ti23 1 0.8556 0.3183 0.6646 1
O O24 1 0.0039 0.0404 0.6580 1
O O25 1 0.0072 0.0704 0.3834 1
O O26 1 0.0162 0.4869 0.3812 1
O O27 1 0.0234 0.0886 0.9035 1
O O28 1 0.0269 0.4485 0.8711 1
O O29 1 0.0302 0.4539 0.6608 1
O O30 1 0.0706 0.8238 0.1020 1
O O31 1 0.1331 0.6940 0.9557 1
O O32 1 0.1555 0.1627 0.1942 1
O O33 1 0.2257 0.6580 0.4381 1
O O34 1 0.2273 0.6541 0.6962 1
O O35 1 0.3014 0.9067 0.7837 1
O O36 1 0.3090 0.3346 0.5497 1
O O37 1 0.3095 0.8975 0.0238 1
O O38 1 0.3274 0.4072 0.2822 1
O O39 1 0.3276 0.8427 0.5654 1
O O40 1 0.3331 0.7656 0.2866 1
O O41 1 0.3488 0.2873 0.7750 1
O O42 1 0.3533 0.3097 0.0330 1
O O43 1 0.4067 0.0806 0.9013 1
O O44 1 0.4782 0.0362 0.6528 1
O O45 1 0.4843 0.0268 0.3681 1
O O46 1 0.5202 0.4757 0.8774 1
O O47 1 0.5364 0.5134 0.1281 1
O O48 1 0.5443 0.9557 0.1185 1
O O49 1 0.5845 0.3475 0.6440 1
O O50 1 0.6319 0.6552 0.6969 1
O O51 1 0.6434 0.6784 0.4620 1
O O52 1 0.6501 0.2059 0.4573 1
O O53 1 0.6777 0.6945 0.9665 1
O O54 1 0.7257 0.1483 0.1963 1
O O55 1 0.7402 0.0295 0.9742 1
O O56 1 0.7901 0.4192 0.2663 1
O O57 1 0.8366 0.8385 0.7971 1
O O58 1 0.8458 0.8427 0.5470 1
O O59 1 0.8751 0.3312 0.5497 1
O O60 1 0.8753 0.2885 0.7760 1
O O61 1 0.8867 0.8161 0.2976 1
O O62 1 0.9009 0.2407 0.0495 1
O O63 1 0.9380 0.5203 0.1260 1
] | 2.523 | 0.107 | 0.5077 | 0.0978 |
MP | Ba3BN3 | data_[Ba6B2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.5093]
_cell_length_b [8.5093]
_cell_length_c [5.2150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3BN3]
_chemical_formula_sum '[Ba6 B2 N6]'
_cell_volume [327.0204]
_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 6 0.0355 0.3615 0.7500 1
B B1 2 0.3333 0.6667 0.2500 1
N N2 6 0.1606 0.4822 0.2500 1
] | 0.198 | 0.139 | 0.1074 | 0.1192 |
MP | B4H5 | data_[B64H80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8719]
_cell_length_b [13.4685]
_cell_length_c [16.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B4H5]
_chemical_formula_sum '[B64 H80]'
_cell_volume [1307.3217]
_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
[
B B0 4 0.0022 0.5913 0.7550 1
B B1 4 0.0098 0.0595 0.6397 1
B B2 4 0.0310 0.6846 0.8280 1
B B3 4 0.0765 0.6881 0.5175 1
B B4 4 0.0916 0.0287 0.2897 1
B B5 4 0.1970 0.6905 0.0089 1
B B6 4 0.1976 0.6304 0.9097 1
B B7 4 0.2101 0.6084 0.4519 1
B B8 4 0.2236 0.6800 0.7470 1
B B9 4 0.2466 0.0060 0.3837 1
B B10 4 0.2485 0.5381 0.7175 1
B B11 4 0.3154 0.7133 0.8457 1
B B12 4 0.3681 0.6968 0.5058 1
B B13 4 0.3830 0.0371 0.2933 1
B B14 4 0.4163 0.6782 0.3988 1
B B15 4 0.4303 0.6989 0.9427 1
H H16 4 0.0071 0.1395 0.0491 1
H H17 4 0.0093 0.2235 0.5105 1
H H18 4 0.0231 0.6000 0.2260 1
H H19 4 0.0295 0.1599 0.9275 1
H H20 4 0.1148 0.2456 0.6648 1
H H21 4 0.1533 0.0970 0.7943 1
H H22 4 0.1740 0.0360 0.6040 1
H H23 4 0.1934 0.6429 0.0693 1
H H24 4 0.2101 0.5203 0.4582 1
H H25 4 0.2279 0.6339 0.3723 1
H H26 4 0.2380 0.7366 0.6922 1
H H27 4 0.2586 0.5191 0.6473 1
H H28 4 0.2675 0.0631 0.4385 1
H H29 4 0.3890 0.1619 0.5419 1
H H30 4 0.4217 0.1332 0.1217 1
H H31 4 0.4322 0.6797 0.7847 1
H H32 4 0.4567 0.5111 0.8609 1
H H33 4 0.4624 0.5352 0.7455 1
H H34 4 0.4954 0.6068 0.2158 1
H H35 4 0.4962 0.1735 0.9421 1
] | 2.851 | 0.016 | 0.5362 | 0.0221 |
MP | TeAsF5 | data_[Te24As24F120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3456]
_cell_length_b [12.5649]
_cell_length_c [15.6676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TeAsF5]
_chemical_formula_sum '[Te24 As24 F120]'
_cell_volume [3005.3826]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.0478 0.2591 0.8807 1
Te Te1 8 0.0878 0.0670 0.8105 1
Te Te2 8 0.1360 0.2545 0.7382 1
As As3 8 0.1055 0.4544 0.1342 1
As As4 8 0.1089 0.2734 0.3912 1
As As5 8 0.1672 0.0408 0.0901 1
F F6 8 0.0023 0.4829 0.6459 1
F F7 8 0.0538 0.1614 0.3418 1
F F8 8 0.0559 0.3833 0.0441 1
F F9 8 0.0624 0.0217 0.5935 1
F F10 8 0.0778 0.3504 0.2025 1
F F11 8 0.0959 0.2298 0.4973 1
F F12 8 0.1150 0.1589 0.0507 1
F F13 8 0.1317 0.4392 0.5681 1
F F14 8 0.1518 0.4715 0.7260 1
F F15 8 0.1600 0.0845 0.1980 1
F F16 8 0.1708 0.0054 0.4843 1
F F17 8 0.2080 0.3937 0.1257 1
F F18 8 0.2137 0.2149 0.3870 1
F F19 8 0.2173 0.0790 0.6314 1
F F20 8 0.2291 0.3985 0.9092 1
] | 2.191 | 0.112 | 0.4755 | 0.1012 |
MP | LaCeF6 | data_[La2Ce2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.4212]
_cell_length_b [4.0858]
_cell_length_c [7.3634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LaCeF6]
_chemical_formula_sum '[La2 Ce2 F12]'
_cell_volume [223.2709]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.3296 1
Ce Ce1 2 0.5000 0.0000 0.6722 1
F F2 4 0.1726 0.0000 0.6668 1
F F3 4 0.3297 0.0000 0.3322 1
F F4 2 0.0000 0.0000 0.9994 1
F F5 2 0.5000 0.0000 0.0008 1
] | 0.144 | 0.027 | 0.0848 | 0.0335 |
MP | Li7V3P8O29 | data_[Li28V12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.0821]
_cell_length_b [9.8398]
_cell_length_c [13.9019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li7V3P8O29]
_chemical_formula_sum '[Li28 V12 P32 O116]'
_cell_volume [2336.5407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0081 0.0505 0.9897 1
Li Li1 4 0.1160 0.2050 0.4374 1
Li Li2 4 0.1592 0.4932 0.1118 1
Li Li3 4 0.1702 0.0665 0.0596 1
Li Li4 4 0.3370 0.4292 0.9377 1
Li Li5 4 0.3827 0.2814 0.5573 1
Li Li6 4 0.4509 0.2192 0.0635 1
V V7 4 0.0002 0.4372 0.7524 1
V V8 4 0.2178 0.2180 0.2507 1
V V9 4 0.2823 0.2801 0.7517 1
P P10 4 0.0437 0.2619 0.1596 1
P P11 4 0.1126 0.2027 0.6584 1
P P12 4 0.1559 0.0698 0.8442 1
P P13 4 0.1694 0.4996 0.3709 1
P P14 4 0.3310 0.0012 0.6276 1
P P15 4 0.3402 0.4351 0.1558 1
P P16 4 0.3877 0.3021 0.3410 1
P P17 4 0.4586 0.2317 0.8469 1
O O18 4 0.0004 0.2214 0.4382 1
O O19 4 0.0088 0.2051 0.2590 1
O O20 4 0.0398 0.2934 0.6547 1
O O21 4 0.0490 0.4179 0.1625 1
O O22 4 0.0988 0.4233 0.8296 1
O O23 4 0.1024 0.1061 0.7510 1
O O24 4 0.1113 0.0991 0.9346 1
O O25 4 0.1190 0.1138 0.5700 1
O O26 4 0.1291 0.2057 0.1570 1
O O27 4 0.1645 0.3479 0.3332 1
O O28 4 0.1685 0.0862 0.3379 1
O O29 4 0.1771 0.4964 0.4790 1
O O30 4 0.1860 0.2946 0.6731 1
O O31 4 0.2332 0.1486 0.8356 1
O O32 4 0.2467 0.4320 0.8296 1
O O33 4 0.2566 0.0716 0.1683 1
O O34 4 0.2580 0.3710 0.1699 1
O O35 4 0.3083 0.2264 0.3269 1
O O36 4 0.3233 0.0208 0.5213 1
O O37 4 0.3314 0.4093 0.6528 1
O O38 4 0.3327 0.1493 0.6773 1
O O39 4 0.3764 0.2969 0.8408 1
O O40 4 0.3819 0.3819 0.0682 1
O O41 4 0.3877 0.3897 0.4313 1
O O42 4 0.3936 0.4039 0.2496 1
O O43 4 0.4052 0.0759 0.1620 1
O O44 4 0.4540 0.0789 0.8343 1
O O45 4 0.4565 0.2072 0.3392 1
O O46 4 0.4951 0.2993 0.5796 1
] | 0.851 | 0.022 | 0.2864 | 0.0285 |
MP | ErAgS2 | data_[Er8Ag8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.6608]
_cell_length_b [7.6619]
_cell_length_c [12.2002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [ErAgS2]
_chemical_formula_sum '[Er8 Ag8 S16]'
_cell_volume [716.0972]
_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
[
Er Er0 2 0.0006 0.7538 0.2454 1
Er Er1 2 0.2470 0.0018 0.5032 1
Er Er2 2 0.2529 0.5018 0.0016 1
Er Er3 2 0.4978 0.2482 0.2537 1
Ag Ag4 2 0.0026 0.7543 0.7042 1
Ag Ag5 2 0.2481 0.0037 0.0186 1
Ag Ag6 2 0.2553 0.5014 0.5154 1
Ag Ag7 2 0.4974 0.2504 0.7803 1
S S8 2 0.0175 0.2701 0.5312 1
S S9 2 0.0210 0.7736 0.0213 1
S S10 2 0.2255 0.0262 0.2802 1
S S11 2 0.2312 0.9819 0.7296 1
S S12 2 0.2712 0.5235 0.2278 1
S S13 2 0.2713 0.4815 0.7776 1
S S14 2 0.4784 0.2309 0.0303 1
S S15 2 0.4869 0.7400 0.5207 1
] | 1.417 | 0.009 | 0.382 | 0.014 |
MP | V3C4NO7 | data_[V12C16N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5264]
_cell_length_b [6.5863]
_cell_length_c [19.9978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V3C4NO7]
_chemical_formula_sum '[V12 C16 N4 O28]'
_cell_volume [1025.9540]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0431 0.1174 0.2891 1
V V1 4 0.2237 0.1788 0.7064 1
V V2 4 0.3573 0.6800 0.7746 1
C C3 4 0.1840 0.6721 0.4806 1
C C4 4 0.2177 0.6806 0.5595 1
C C5 4 0.2810 0.6356 0.0058 1
C C6 4 0.3808 0.6972 0.0829 1
N N7 4 0.3742 0.6310 0.5301 1
O O8 4 0.0067 0.1762 0.7130 1
O O9 4 0.1423 0.2198 0.3687 1
O O10 4 0.1763 0.2071 0.6207 1
O O11 4 0.2112 0.6098 0.2266 1
O O12 4 0.2325 0.0567 0.2524 1
O O13 4 0.4245 0.7198 0.8612 1
O O14 4 0.4641 0.1636 0.7489 1
] | 1.027 | 1.038 | 0.3197 | 0.464 |
MP | Mg30CdCoO32 | data_[Mg30Cd1Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5606]
_cell_length_b [8.5606]
_cell_length_c [8.5490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CdCoO32]
_chemical_formula_sum '[Mg30 Cd1 Co1 O32]'
_cell_volume [626.5082]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2501 0.2494 1
Mg Mg1 8 0.2478 0.5000 0.2520 1
Mg Mg2 4 0.2472 0.2472 0.0000 1
Mg Mg3 4 0.2500 0.2500 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cd Cd8 1 0.5000 0.5000 0.0000 1
Co Co9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2502 0.2502 0.2494 1
O O11 4 0.0000 0.2494 0.5000 1
O O12 4 0.0000 0.2514 0.0000 1
O O13 4 0.0000 0.5000 0.2520 1
O O14 4 0.2364 0.5000 0.0000 1
O O15 4 0.2481 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2506 1
O O17 2 0.5000 0.5000 0.2639 1
] | 1.245 | 0.029 | 0.3562 | 0.0354 |
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