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 | Na2CuF4 | data_[Na4Cu2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.3543]
_cell_length_b [9.3954]
_cell_length_c [5.7028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CuF4]
_chemical_formula_sum '[Na4 Cu2 F8]'
_cell_volume [179.4255]
_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 0.4814 0.1822 0.5834 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0116 0.6908 0.6241 1
F F3 4 0.4164 0.0498 0.2376 1
] | 0.915 | 0.0 | 0.299 | 0.0 |
MP | K3CeCl6 | data_[K12Ce4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4573]
_cell_length_b [11.4573]
_cell_length_c [11.4573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3CeCl6]
_chemical_formula_sum '[K12 Ce4 Cl24]'
_cell_volume [1503.9816]
_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
K K1 4 0.0000 0.0000 0.5000 1
Ce Ce2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2391 1
] | 0.359 | 0.091 | 0.164 | 0.0864 |
MP | Sr(As3Pt2)2 | data_[Sr4As24Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7255]
_cell_length_b [8.4481]
_cell_length_c [12.1520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr(As3Pt2)2]
_chemical_formula_sum '[Sr4 As24 Pt16]'
_cell_volume [895.6525]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.4039 0.2500 1
As As1 8 0.1164 0.0201 0.6916 1
As As2 8 0.1306 0.2539 0.9450 1
As As3 8 0.2487 0.1279 0.4437 1
Pt Pt4 8 0.2147 0.2914 0.7503 1
Pt Pt5 4 0.0000 0.0000 0.0000 1
Pt Pt6 4 0.0000 0.5000 0.0000 1
] | 0.129 | 0.0 | 0.0781 | 0.0 |
MP | Dy2MgSe4 | data_[Dy8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5739]
_cell_length_b [8.5739]
_cell_length_c [8.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Dy2MgSe4]
_chemical_formula_sum '[Dy8 Mg4 Se16]'
_cell_volume [654.2821]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.1316 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0662 0.1955 0.3123 1
] | 1.921 | 0.082 | 0.4463 | 0.0798 |
MP | K3Pu(H3O4)2 | data_[K6Pu2H12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pu 1.2800 1.7500 0.9675
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6208]
_cell_length_b [8.4544]
_cell_length_c [7.9001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Pu(H3O4)2]
_chemical_formula_sum '[K6 Pu2 H12 O16]'
_cell_volume [455.1813]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0862 0.1907 0.5428 1
K K1 2 0.5000 0.0000 0.5000 1
Pu Pu2 2 0.5000 0.0000 0.0000 1
H H3 4 0.0778 0.5234 0.3707 1
H H4 4 0.1415 0.5271 0.6731 1
H H5 4 0.3341 0.7020 0.1813 1
O O6 4 0.0540 0.5025 0.7339 1
O O7 4 0.2974 0.5685 0.5789 1
O O8 4 0.3086 0.5914 0.2030 1
O O9 4 0.3711 0.1950 0.9236 1
] | 0.734 | 0.017 | 0.2618 | 0.0232 |
MP | TbSbMo2O9 | data_[Tb8Sb8Mo16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0982]
_cell_length_b [14.3453]
_cell_length_c [10.8734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TbSbMo2O9]
_chemical_formula_sum '[Tb8 Sb8 Mo16 O72]'
_cell_volume [1700.9953]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.1254 0.2500 1
Tb Tb1 4 0.0000 0.3285 0.7500 1
Sb Sb2 8 0.1346 0.4832 0.5353 1
Mo Mo3 8 0.1535 0.1065 0.0268 1
Mo Mo4 8 0.2466 0.1876 0.6945 1
O O5 8 0.0179 0.4419 0.6017 1
O O6 8 0.0799 0.0150 0.8981 1
O O7 8 0.0851 0.2146 0.9351 1
O O8 8 0.1176 0.2624 0.2744 1
O O9 8 0.1336 0.0882 0.1761 1
O O10 8 0.1417 0.1626 0.5040 1
O O11 8 0.1767 0.2683 0.7515 1
O O12 8 0.1865 0.4091 0.9206 1
O O13 8 0.2120 0.4222 0.1999 1
] | 3.224 | 0.016 | 0.5654 | 0.0221 |
MP | SrGa2(SiO4)2 | data_[Sr4Ga8Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5043]
_cell_length_b [9.6177]
_cell_length_c [9.1356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrGa2(SiO4)2]
_chemical_formula_sum '[Sr4 Ga8 Si8 O32]'
_cell_volume [747.1624]
_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 0.2515 0.5854 0.8890 1
Ga Ga1 4 0.0699 0.5760 0.2741 1
Ga Ga2 4 0.4269 0.1905 0.9456 1
Si Si3 4 0.0542 0.2014 0.9370 1
Si Si4 4 0.4403 0.5826 0.2581 1
O O5 4 0.0157 0.5973 0.6930 1
O O6 4 0.0616 0.1364 0.3783 1
O O7 4 0.0730 0.6990 0.4282 1
O O8 4 0.2256 0.1462 0.9929 1
O O9 4 0.2637 0.5758 0.1817 1
O O10 4 0.4365 0.6942 0.3938 1
O O11 4 0.4409 0.1284 0.3750 1
O O12 4 0.4886 0.5681 0.6900 1
] | 3.944 | 0.0 | 0.6143 | 0.0 |
MP | SrNdAl3O7 | data_[Sr4Nd4Al12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.1747]
_cell_length_b [11.2216]
_cell_length_c [5.2410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SrNdAl3O7]
_chemical_formula_sum '[Sr4 Nd4 Al12 O28]'
_cell_volume [657.2131]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1617 0.5103 1
Nd Nd1 4 0.1624 0.5000 0.4871 1
Al Al2 4 0.0000 0.3591 0.9602 1
Al Al3 4 0.1450 0.0000 0.0390 1
Al Al4 4 0.2500 0.2500 0.0022 1
O O5 8 0.1262 0.2926 0.8118 1
O O6 8 0.2163 0.1234 0.1959 1
O O7 4 0.0000 0.3701 0.2939 1
O O8 4 0.1530 0.0000 0.7073 1
O O9 2 0.0000 0.0000 0.1643 1
O O10 2 0.0000 0.5000 0.8051 1
] | 4.277 | 0.0 | 0.6343 | 0.0 |
MP | Ba4Sr2Lu3(BiO6)3 | data_[Ba8Sr4Lu6Bi6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4688]
_cell_length_b [6.0441]
_cell_length_c [14.8200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba4Sr2Lu3(BiO6)3]
_chemical_formula_sum '[Ba8 Sr4 Lu6 Bi6 O36]'
_cell_volume [937.6799]
_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 0.0016 0.0000 0.2488 1
Ba Ba1 2 0.1686 0.5000 0.5807 1
Ba Ba2 2 0.3347 0.0000 0.9168 1
Ba Ba3 2 0.4998 0.5000 0.7517 1
Sr Sr4 2 0.1633 0.5000 0.0870 1
Sr Sr5 2 0.3298 0.0000 0.4216 1
Lu Lu6 2 0.0004 0.0000 0.4981 1
Lu Lu7 2 0.1665 0.5000 0.8349 1
Lu Lu8 2 0.3334 0.0000 0.1675 1
Bi Bi9 2 0.0002 0.0000 0.0017 1
Bi Bi10 2 0.1661 0.5000 0.3326 1
Bi Bi11 2 0.3332 0.0000 0.6656 1
O O12 4 0.0598 0.2463 0.9072 1
O O13 4 0.1130 0.2459 0.4250 1
O O14 4 0.2242 0.2596 0.2353 1
O O15 4 0.2726 0.2494 0.7589 1
O O16 4 0.3930 0.2419 0.5691 1
O O17 4 0.4458 0.2453 0.0933 1
O O18 2 0.0171 0.5000 0.7293 1
O O19 2 0.1479 0.0000 0.6043 1
O O20 2 0.1850 0.0000 0.0629 1
O O21 2 0.3102 0.5000 0.9449 1
O O22 2 0.3508 0.5000 0.3951 1
O O23 2 0.4745 0.0000 0.2792 1
] | 1.007 | 0.01 | 0.3161 | 0.0152 |
MP | La7SmCrFe7O24 | data_[La21Sm3Cr3Fe21O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
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 [R3m]
_cell_length_a [11.1517]
_cell_length_b [11.1517]
_cell_length_c [13.6595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [La7SmCrFe7O24]
_chemical_formula_sum '[La21 Sm3 Cr3 Fe21 O72]'
_cell_volume [1471.1050]
_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
[
La La0 9 0.0004 0.5002 0.2499 1
La La1 9 0.1669 0.3338 0.0834 1
La La2 3 0.0000 0.0000 0.2503 1
Sm Sm3 3 0.0000 0.0000 0.7497 1
Cr Cr4 3 0.0000 0.0000 0.5002 1
Fe Fe5 9 0.0004 0.5002 0.4999 1
Fe Fe6 9 0.1669 0.3337 0.3334 1
Fe Fe7 3 0.0000 0.0000 0.9997 1
O O8 18 0.0002 0.2501 0.2501 1
O O9 18 0.0845 0.4176 0.4166 1
O O10 9 0.0830 0.1660 0.9159 1
O O11 9 0.0831 0.1662 0.4169 1
O O12 9 0.1654 0.0827 0.5838 1
O O13 9 0.1668 0.0834 0.0834 1
] | 0.865 | 0.133 | 0.2892 | 0.1153 |
MP | LuTaO4 | data_[Lu4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9474]
_cell_length_b [10.8883]
_cell_length_c [5.0536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LuTaO4]
_chemical_formula_sum '[Lu4 Ta4 O16]'
_cell_volume [288.1349]
_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
[
Lu Lu0 4 0.0000 0.3685 0.2500 1
Ta Ta1 4 0.0000 0.1031 0.7500 1
O O2 8 0.1620 0.2113 0.6598 1
O O3 8 0.2482 0.0316 0.2201 1
] | 4.048 | 0.004 | 0.6207 | 0.0073 |
MP | Rb2AlOF5 | data_[Rb8Al4O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.7608]
_cell_length_b [8.2645]
_cell_length_c [7.6356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2AlOF5]
_chemical_formula_sum '[Rb8 Al4 O4 F20]'
_cell_volume [615.9513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2271 0.2716 0.7500 1
Al Al1 4 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.4297 0.2500 1
F F3 8 0.0000 0.2191 0.0083 1
F F4 8 0.1843 0.0000 0.0000 1
F F5 4 0.0000 0.0108 0.7500 1
] | 0.853 | 0.225 | 0.2868 | 0.17 |
MP | Cs3Sm7Te12 | data_[Cs6Sm14Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.5292]
_cell_length_b [13.9657]
_cell_length_c [28.6637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cs3Sm7Te12]
_chemical_formula_sum '[Cs6 Sm14 Te24]'
_cell_volume [1813.0859]
_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 0.0000 0.5393 0.1335 1
Cs Cs1 2 0.0000 0.6892 0.5289 1
Cs Cs2 2 0.0000 0.9676 0.8694 1
Sm Sm3 2 0.0000 0.0345 0.5837 1
Sm Sm4 2 0.0000 0.1682 0.1827 1
Sm Sm5 2 0.0000 0.3302 0.8181 1
Sm Sm6 2 0.0000 0.4655 0.4150 1
Sm Sm7 2 0.0000 0.6608 0.7875 1
Sm Sm8 2 0.0000 0.7499 0.0002 1
Sm Sm9 2 0.0000 0.8389 0.2126 1
Te Te10 2 0.0000 0.0975 0.4809 1
Te Te11 2 0.0000 0.1199 0.0763 1
Te Te12 2 0.0000 0.1893 0.2899 1
Te Te13 2 0.0000 0.3111 0.7104 1
Te Te14 2 0.0000 0.3792 0.9242 1
Te Te15 2 0.0000 0.4065 0.5197 1
Te Te16 2 0.0000 0.5027 0.3022 1
Te Te17 2 0.0000 0.6781 0.6768 1
Te Te18 2 0.0000 0.6879 0.8957 1
Te Te19 2 0.0000 0.8133 0.1042 1
Te Te20 2 0.0000 0.8213 0.3217 1
Te Te21 2 0.0000 0.9976 0.6975 1
] | 0.865 | 0.0 | 0.2892 | 0.0 |
MP | SrSm3(NiO4)2 | data_[Sr2Sm6Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.3804]
_cell_length_b [5.3348]
_cell_length_c [12.4162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrSm3(NiO4)2]
_chemical_formula_sum '[Sr2 Sm6 Ni4 O16]'
_cell_volume [356.3889]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.3556 1
Sm Sm1 2 0.0000 0.0000 0.6365 1
Sm Sm2 2 0.5000 0.0000 0.1388 1
Sm Sm3 2 0.5000 0.0000 0.8632 1
Ni Ni4 2 0.0000 0.0000 0.9963 1
Ni Ni5 2 0.5000 0.0000 0.4965 1
O O6 8 0.2607 0.2499 0.0057 1
O O7 2 0.0000 0.0000 0.1638 1
O O8 2 0.0000 0.0000 0.8223 1
O O9 2 0.5000 0.0000 0.3231 1
O O10 2 0.5000 0.0000 0.6814 1
] | 0.593 | 0.053 | 0.229 | 0.0569 |
MP | Li2Fe(Si2O5)3 | data_[Li4Fe2Si12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9978]
_cell_length_b [12.7009]
_cell_length_c [7.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Fe(Si2O5)3]
_chemical_formula_sum '[Li4 Fe2 Si12 O30]'
_cell_volume [621.5989]
_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 0.1469 0.1614 0.4581 1
Li Li1 2 0.1727 0.3299 0.1627 1
Fe Fe2 2 0.2629 0.7501 0.7519 1
Si Si3 2 0.0016 0.6542 0.0249 1
Si Si4 2 0.0348 0.8330 0.3128 1
Si Si5 2 0.3039 0.9881 0.9106 1
Si Si6 2 0.3073 0.4899 0.7059 1
Si Si7 2 0.4625 0.6585 0.1922 1
Si Si8 2 0.4937 0.8369 0.4760 1
O O9 2 0.0176 0.1920 0.1860 1
O O10 2 0.0417 0.7637 0.4951 1
O O11 2 0.0687 0.2614 0.8843 1
O O12 2 0.0923 0.4431 0.7125 1
O O13 2 0.1478 0.0554 0.9817 1
O O14 2 0.1748 0.8841 0.8096 1
O O15 2 0.2332 0.6164 0.1679 1
O O16 2 0.2640 0.8678 0.3272 1
O O17 2 0.2915 0.6144 0.6620 1
O O18 2 0.3500 0.4319 0.5291 1
O O19 2 0.3663 0.0624 0.7591 1
O O20 2 0.4327 0.2297 0.6109 1
O O21 2 0.4479 0.7241 0.0038 1
O O22 2 0.4860 0.4598 0.9105 1
O O23 2 0.4874 0.3156 0.3076 1
] | 0.332 | 0.091 | 0.1554 | 0.0864 |
MP | Re2PCl13 | data_[Re4P2Cl26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1854]
_cell_length_b [11.1719]
_cell_length_c [9.7315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Re2PCl13]
_chemical_formula_sum '[Re4 P2 Cl26]'
_cell_volume [988.1053]
_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
[
Re Re0 2 0.1705 0.7500 0.0922 1
Re Re1 2 0.3198 0.7500 0.8662 1
P P2 2 0.2619 0.2500 0.4910 1
Cl Cl3 4 0.1508 0.5936 0.9173 1
Cl Cl4 4 0.1906 0.6024 0.2616 1
Cl Cl5 4 0.1917 0.1071 0.5785 1
Cl Cl6 4 0.4794 0.6012 0.8178 1
Cl Cl7 2 0.0844 0.2500 0.9279 1
Cl Cl8 2 0.1883 0.2500 0.2926 1
Cl Cl9 2 0.2027 0.7500 0.6365 1
Cl Cl10 2 0.4378 0.7500 0.1057 1
Cl Cl11 2 0.4771 0.2500 0.5196 1
] | 0.832 | 0.0 | 0.2826 | 0.0 |
MP | Li3Mn2O4 | data_[Li12Mn8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3925]
_cell_length_b [8.4308]
_cell_length_c [6.3739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Mn2O4]
_chemical_formula_sum '[Li12 Mn8 O16]'
_cell_volume [340.1000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.0000 0.1340 0.2500 1
Li Li2 4 0.2500 0.2500 0.5000 1
Mn Mn3 4 0.0000 0.5000 0.0000 1
Mn Mn4 4 0.2500 0.2500 0.0000 1
O O5 8 0.0035 0.2639 0.4966 1
O O6 8 0.2473 0.0060 0.4707 1
] | 0.095 | 0.194 | 0.0619 | 0.1526 |
MP | CaCN2 | data_[Ca3C3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7213]
_cell_length_b [3.7213]
_cell_length_c [14.8744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaCN2]
_chemical_formula_sum '[Ca3 C3 N6]'
_cell_volume [178.3806]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
C C1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.4169 1
] | 3.577 | 0.0 | 0.5905 | 0.0 |
MP | LiMnF3 | data_[Li14Mn14F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0063]
_cell_length_b [7.9990]
_cell_length_c [16.6392]
_cell_angle_alpha [91.2739]
_cell_angle_beta [96.8614]
_cell_angle_gamma [91.5313]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li14 Mn14 F42]'
_cell_volume [925.2029]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1184 0.2183 0.2444 1
Li Li1 2 0.2189 0.8374 0.9680 1
Li Li2 2 0.2541 0.2891 0.4327 1
Li Li3 2 0.3224 0.9208 0.1627 1
Li Li4 2 0.3238 0.4500 0.6913 1
Li Li5 2 0.4320 0.5357 0.8805 1
Li Li6 2 0.4920 0.8421 0.4009 1
Mn Mn7 2 0.0484 0.5435 0.0993 1
Mn Mn8 2 0.0544 0.0430 0.6084 1
Mn Mn9 2 0.1658 0.6193 0.3063 1
Mn Mn10 2 0.1715 0.1394 0.8137 1
Mn Mn11 2 0.2360 0.7004 0.5122 1
Mn Mn12 2 0.2982 0.1879 0.0404 1
Mn Mn13 2 0.4262 0.8175 0.7165 1
F F14 2 0.0122 0.6802 0.9815 1
F F15 2 0.0374 0.1656 0.4797 1
F F16 2 0.0593 0.4387 0.2205 1
F F17 2 0.0746 0.9338 0.7255 1
F F18 2 0.1217 0.2735 0.6885 1
F F19 2 0.1300 0.7660 0.1925 1
F F20 2 0.1547 0.0541 0.9284 1
F F21 2 0.1554 0.5106 0.4242 1
F F22 2 0.2150 0.8541 0.4018 1
F F23 2 0.2282 0.3719 0.8804 1
F F24 2 0.2413 0.1444 0.1614 1
F F25 2 0.2502 0.6401 0.6296 1
F F26 2 0.3136 0.2102 0.3322 1
F F27 2 0.3139 0.4803 0.0738 1
F F28 2 0.3346 0.9750 0.6034 1
F F29 2 0.3599 0.9298 0.0579 1
F F30 2 0.4162 0.7472 0.9233 1
F F31 2 0.4213 0.5971 0.7740 1
F F32 2 0.4319 0.0538 0.7762 1
F F33 2 0.4563 0.6603 0.3275 1
F F34 2 0.4768 0.2735 0.5021 1
] | 3.36 | 0.072 | 0.5753 | 0.0722 |
MP | Cs2KAlBr6 | data_[Cs8K4Al4Br24]
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
Al 1.6100 1.2500 0.6750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4485]
_cell_length_b [11.4485]
_cell_length_c [11.4485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KAlBr6]
_chemical_formula_sum '[Cs8 K4 Al4 Br24]'
_cell_volume [1500.5337]
_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
K K1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2214 1
] | 3.231 | 0.058 | 0.5659 | 0.061 |
MP | Ca3TeN4 | data_[Ca54Te18N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [17.3079]
_cell_length_b [17.3079]
_cell_length_c [9.5232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Ca3TeN4]
_chemical_formula_sum '[Ca54 Te18 N72]'
_cell_volume [2470.5888]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6 0.0289 0.6827 0.2390 1
Ca Ca1 6 0.0296 0.3426 0.8611 1
Ca Ca2 6 0.0765 0.8525 0.9133 1
Ca Ca3 6 0.0894 0.2348 0.5655 1
Ca Ca4 6 0.0980 0.5787 0.9787 1
Ca Ca5 6 0.1207 0.5210 0.6394 1
Ca Ca6 6 0.1769 0.4343 0.1653 1
Ca Ca7 6 0.1924 0.7390 0.4961 1
Ca Ca8 2 0.0000 0.0000 0.2501 1
Ca Ca9 2 0.3333 0.6667 0.3079 1
Ca Ca10 2 0.3333 0.6667 0.8304 1
Te Te11 6 0.1040 0.2254 0.2269 1
Te Te12 6 0.1101 0.5548 0.3194 1
Te Te13 6 0.2085 0.7666 0.8245 1
N N14 6 0.0017 0.8145 0.1519 1
N N15 6 0.0049 0.1310 0.3316 1
N N16 6 0.0305 0.4441 0.2200 1
N N17 6 0.0574 0.5875 0.4733 1
N N18 6 0.0649 0.2746 0.0752 1
N N19 6 0.0933 0.7230 0.9160 1
N N20 6 0.1431 0.3731 0.6806 1
N N21 6 0.1464 0.8232 0.3555 1
N N22 6 0.1606 0.6580 0.1931 1
N N23 6 0.1669 0.4863 0.9345 1
N N24 6 0.2045 0.5387 0.4021 1
N N25 6 0.2052 0.6638 0.7359 1
] | 1.517 | 0.456 | 0.396 | 0.2782 |
MP | H3CI | data_[H9C3I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [21.9297]
_cell_length_b [21.9297]
_cell_length_c [26.7144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [H3CI]
_chemical_formula_sum '[H9 C3 I3]'
_cell_volume [11126.0204]
_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
[
H H0 9 0.0549 0.0275 0.4615 1
C C1 3 0.0000 0.0000 0.4737 1
I I2 3 0.0000 0.0000 0.5543 1
] | 4.289 | 0.092 | 0.635 | 0.0871 |
MP | Bi25BO39 | data_[Bi25B1O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.3174]
_cell_length_b [9.6060]
_cell_length_c [14.6198]
_cell_angle_alpha [93.0605]
_cell_angle_beta [90.4322]
_cell_angle_gamma [113.5258]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi25BO39]
_chemical_formula_sum '[Bi25 B1 O39]'
_cell_volume [1197.4443]
_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
[
Bi Bi0 1 0.0711 0.9387 0.2676 1
Bi Bi1 1 0.0937 0.2985 0.4026 1
Bi Bi2 1 0.2124 0.4595 0.6645 1
Bi Bi3 1 0.2377 0.4436 0.9156 1
Bi Bi4 1 0.2671 0.7578 0.0839 1
Bi Bi5 1 0.2701 0.7302 0.4283 1
Bi Bi6 1 0.2860 0.1069 0.5716 1
Bi Bi7 1 0.3370 0.9548 0.8671 1
Bi Bi8 1 0.4052 0.5261 0.2486 1
Bi Bi9 1 0.4538 0.2237 0.3505 1
Bi Bi10 1 0.4565 0.2143 0.0965 1
Bi Bi11 1 0.4585 0.8645 0.6412 1
Bi Bi12 1 0.5276 0.3425 0.7764 1
Bi Bi13 1 0.6221 0.8087 0.9404 1
Bi Bi14 1 0.6687 0.6941 0.7094 1
Bi Bi15 1 0.6781 0.9685 0.1848 1
Bi Bi16 1 0.7359 0.9373 0.4250 1
Bi Bi17 1 0.7624 0.3093 0.5561 1
Bi Bi18 1 0.7721 0.2307 0.9356 1
Bi Bi19 1 0.7865 0.6167 0.0899 1
Bi Bi20 1 0.8443 0.5283 0.3316 1
Bi Bi21 1 0.9354 0.7470 0.5449 1
Bi Bi22 1 0.9504 0.0952 0.7208 1
Bi Bi23 1 0.9541 0.6565 0.8573 1
Bi Bi24 1 0.9992 0.3613 0.1490 1
B B25 1 0.5672 0.5615 0.4682 1
O O26 1 0.0014 0.3637 0.9940 1
O O27 1 0.0179 0.7533 0.3630 1
O O28 1 0.0405 0.4412 0.3115 1
O O29 1 0.0520 0.9716 0.6475 1
O O30 1 0.0975 0.4452 0.8005 1
O O31 1 0.2019 0.5257 0.5003 1
O O32 1 0.2028 0.8249 0.5516 1
O O33 1 0.2384 0.5033 0.1273 1
O O34 1 0.2421 0.0502 0.3916 1
O O35 1 0.2578 0.2872 0.2714 1
O O36 1 0.2885 0.2798 0.6927 1
O O37 1 0.3005 0.6822 0.9468 1
O O38 1 0.3735 0.9767 0.0107 1
O O39 1 0.4382 0.0709 0.6775 1
O O40 1 0.4416 0.1991 0.8866 1
O O41 1 0.4486 0.4497 0.4131 1
O O42 1 0.4606 0.5237 0.8256 1
O O43 1 0.4851 0.0794 0.1980 1
O O44 1 0.4994 0.8827 0.4989 1
O O45 1 0.5086 0.7718 0.1119 1
O O46 1 0.5249 0.2197 0.4991 1
O O47 1 0.5423 0.9172 0.8336 1
O O48 1 0.5604 0.5800 0.5621 1
O O49 1 0.5676 0.4465 0.1892 1
O O50 1 0.5751 0.8791 0.3134 1
O O51 1 0.6965 0.6593 0.4214 1
O O52 1 0.6989 0.3030 0.0604 1
O O53 1 0.7263 0.9348 0.6547 1
O O54 1 0.7512 0.4592 0.8735 1
O O55 1 0.7550 0.0250 0.0072 1
O O56 1 0.8154 0.8037 0.8394 1
O O57 1 0.8194 0.1997 0.4404 1
O O58 1 0.8338 0.8107 0.1862 1
O O59 1 0.8606 0.6334 0.6741 1
O O60 1 0.8833 0.5107 0.4836 1
O O61 1 0.9363 0.0524 0.3224 1
O O62 1 0.9422 0.5598 0.1752 1
O O63 1 0.9977 0.7145 0.0031 1
O O64 1 0.9982 0.2676 0.6206 1
] | 1.934 | 0.098 | 0.4478 | 0.0914 |
MP | Li4Fe2Ni3Sb3O16 | data_[Li4Fe2Ni3Sb3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0503]
_cell_length_b [6.0804]
_cell_length_c [9.6938]
_cell_angle_alpha [91.4623]
_cell_angle_beta [90.5064]
_cell_angle_gamma [119.7215]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe2Ni3Sb3O16]
_chemical_formula_sum '[Li4 Fe2 Ni3 Sb3 O16]'
_cell_volume [309.5085]
_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 0.3249 0.6537 0.4029 1
Li Li1 1 0.6621 0.3332 0.8829 1
Li Li2 1 0.9805 0.9582 0.9857 1
Li Li3 1 0.9926 0.9828 0.5045 1
Fe Fe4 1 0.3482 0.7037 0.9736 1
Fe Fe5 1 0.6823 0.3538 0.5060 1
Ni Ni6 1 0.1702 0.8327 0.7125 1
Ni Ni7 1 0.6640 0.8373 0.7134 1
Ni Ni8 1 0.8289 0.6582 0.2156 1
Sb Sb9 1 0.1748 0.3454 0.7155 1
Sb Sb10 1 0.3363 0.1671 0.2160 1
Sb Sb11 1 0.8306 0.1668 0.2149 1
O O12 1 0.0030 0.0042 0.3176 1
O O13 1 0.0192 0.0088 0.8045 1
O O14 1 0.0336 0.5083 0.8465 1
O O15 1 0.1536 0.3093 0.1023 1
O O16 1 0.1701 0.8470 0.1004 1
O O17 1 0.3193 0.6651 0.6083 1
O O18 1 0.3360 0.1878 0.5941 1
O O19 1 0.4635 0.9670 0.8355 1
O O20 1 0.4805 0.5216 0.8459 1
O O21 1 0.5102 0.4714 0.3398 1
O O22 1 0.5150 0.0256 0.3360 1
O O23 1 0.6569 0.3184 0.1010 1
O O24 1 0.6770 0.8505 0.0969 1
O O25 1 0.8480 0.1749 0.5968 1
O O26 1 0.8567 0.6783 0.5995 1
O O27 1 0.9618 0.4688 0.3392 1
] | 0.689 | 0.047 | 0.2518 | 0.0518 |
MP | Li3Mn2F7 | data_[Li12Mn8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5986]
_cell_length_b [10.8745]
_cell_length_c [9.1296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Mn2F7]
_chemical_formula_sum '[Li12 Mn8 F28]'
_cell_volume [627.6276]
_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 0.1102 0.0962 0.8048 1
Li Li1 4 0.2513 0.5845 0.7096 1
Li Li2 4 0.3541 0.7068 0.4717 1
Mn Mn3 4 0.2319 0.5836 0.1155 1
Mn Mn4 4 0.2922 0.2213 0.1449 1
F F5 4 0.0287 0.1259 0.9698 1
F F6 4 0.1287 0.1062 0.5715 1
F F7 4 0.1980 0.6360 0.8829 1
F F8 4 0.2083 0.5714 0.3286 1
F F9 4 0.3387 0.2192 0.9150 1
F F10 4 0.3829 0.7300 0.6987 1
F F11 4 0.4387 0.0454 0.2547 1
] | 3.76 | 0.056 | 0.6026 | 0.0594 |
MP | VPPbO6 | data_[V4P4Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7007]
_cell_length_b [9.9636]
_cell_length_c [8.5760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VPPbO6]
_chemical_formula_sum '[V4 P4 Pb4 O24]'
_cell_volume [486.9949]
_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 0.3469 0.0890 0.9112 1
P P1 4 0.3385 0.1090 0.2865 1
Pb Pb2 4 0.1237 0.6852 0.9264 1
O O3 4 0.0901 0.1326 0.8272 1
O O4 4 0.1272 0.0746 0.3882 1
O O5 4 0.2539 0.1586 0.1200 1
O O6 4 0.3214 0.5757 0.4723 1
O O7 4 0.4793 0.5258 0.7728 1
O O8 4 0.4967 0.2200 0.3609 1
] | 2.29 | 0.0 | 0.4855 | 0.0 |
MP | Na2ZrSi4H4O13 | data_[Na4Zr2Si8H8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2359]
_cell_length_b [8.9319]
_cell_length_c [7.6580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZrSi4H4O13]
_chemical_formula_sum '[Na4 Zr2 Si8 H8 O26]'
_cell_volume [582.1416]
_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 0.2088 0.1881 0.2106 1
Zr Zr1 2 0.0000 0.0000 0.5000 1
Si Si2 4 0.1686 0.6576 0.6986 1
Si Si3 4 0.3187 0.5590 0.4111 1
H H4 4 0.3495 0.1006 0.5966 1
H H5 4 0.4884 0.1978 0.5809 1
O O6 4 0.0275 0.7333 0.0663 1
O O7 4 0.1156 0.5341 0.8162 1
O O8 4 0.2174 0.0422 0.7296 1
O O9 4 0.2491 0.5546 0.5785 1
O O10 4 0.3158 0.7362 0.3451 1
O O11 4 0.3731 0.1847 0.5298 1
O O12 2 0.5000 0.0000 0.0000 1
] | 4.922 | 0.001 | 0.6692 | 0.0024 |
MP | LaV2BiO8 | data_[La2V4Bi2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [I-4m2]
_cell_length_a [7.4612]
_cell_length_b [7.4612]
_cell_length_c [6.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [LaV2BiO8]
_chemical_formula_sum '[La2 V4 Bi2 O16]'
_cell_volume [365.5754]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.7500 1
V V1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.5000 0.2500 1
Bi Bi3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.1788 0.6700 1
O O5 8 0.0000 0.3191 0.0818 1
] | 3.266 | 0.007 | 0.5685 | 0.0115 |
MP | NiH18C4S6(N2O)4 | data_[Ni4H72C16S24N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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_12_12_1]
_cell_length_a [9.0879]
_cell_length_b [10.5689]
_cell_length_c [19.3121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NiH18C4S6(N2O)4]
_chemical_formula_sum '[Ni4 H72 C16 S24 N32 O16]'
_cell_volume [1854.9066]
_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 0.1872 0.8256 0.3466 1
H H1 4 0.0054 0.3569 0.6887 1
H H2 4 0.0125 0.5800 0.9559 1
H H3 4 0.0130 0.3411 0.5734 1
H H4 4 0.0192 0.2626 0.8982 1
H H5 4 0.0442 0.7964 0.0926 1
H H6 4 0.0777 0.8774 0.5538 1
H H7 4 0.0895 0.5041 0.1593 1
H H8 4 0.1017 0.9487 0.0706 1
H H9 4 0.1216 0.2858 0.5193 1
H H10 4 0.1336 0.5569 0.5390 1
H H11 4 0.1679 0.2990 0.7267 1
H H12 4 0.1695 0.0911 0.1597 1
H H13 4 0.1728 0.6251 0.9144 1
H H14 4 0.1742 0.0371 0.2454 1
H H15 4 0.2083 0.6998 0.5100 1
H H16 4 0.2133 0.7459 0.7953 1
H H17 4 0.2227 0.6290 0.7314 1
H H18 4 0.2498 0.4438 0.6201 1
C C19 4 0.0177 0.7039 0.7471 1
C C20 4 0.1122 0.9044 0.1751 1
C C21 4 0.1144 0.4381 0.9006 1
C C22 4 0.1815 0.3823 0.0910 1
S S23 4 0.0462 0.2690 0.0932 1
S S24 4 0.0674 0.1069 0.8119 1
S S25 4 0.0746 0.7882 0.2350 1
S S26 4 0.1968 0.0835 0.4151 1
S S27 4 0.2189 0.0663 0.9680 1
S S28 4 0.2280 0.6015 0.3566 1
N N29 4 0.0084 0.3540 0.9145 1
N N30 4 0.0585 0.2891 0.7166 1
N N31 4 0.0865 0.8812 0.1079 1
N N32 4 0.0951 0.5573 0.9221 1
N N33 4 0.1637 0.6973 0.7562 1
N N34 4 0.1649 0.0173 0.1939 1
N N35 4 0.1859 0.4813 0.1352 1
N N36 4 0.2082 0.6285 0.5453 1
O O37 4 0.0802 0.1473 0.4561 1
O O38 4 0.1122 0.3532 0.5542 1
O O39 4 0.1347 0.0282 0.3492 1
O O40 4 0.1847 0.8247 0.8975 1
] | 2.556 | 0.16 | 0.5107 | 0.1324 |
MP | RbSc(WO4)2 | data_[Rb4Sc4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
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 [10.9173]
_cell_length_b [10.2589]
_cell_length_c [7.3898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbSc(WO4)2]
_chemical_formula_sum '[Rb4 Sc4 W8 O32]'
_cell_volume [630.5997]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1988 0.7500 1
Sc Sc1 4 0.0000 0.2196 0.2500 1
W W2 8 0.1969 0.4936 0.2088 1
O O3 8 0.0121 0.3850 0.4521 1
O O4 8 0.1342 0.0981 0.2038 1
O O5 8 0.1878 0.4312 0.9376 1
O O6 8 0.1949 0.1522 0.6070 1
] | 3.143 | 0.0 | 0.5593 | 0.0 |
MP | Mg3P2 | data_[Mg6P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [6.0244]
_cell_length_b [6.0244]
_cell_length_c [6.0244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Mg3P2]
_chemical_formula_sum '[Mg6 P4]'
_cell_volume [218.6490]
_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 6 0.0000 0.0000 0.5000 1
P P1 4 0.2500 0.2500 0.7500 1
] | 1.106 | 0.187 | 0.3335 | 0.1485 |
MP | V7O13 | data_[V14O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5740]
_cell_length_b [7.0902]
_cell_length_c [11.4529]
_cell_angle_alpha [96.5703]
_cell_angle_beta [90.0224]
_cell_angle_gamma [108.1857]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V7O13]
_chemical_formula_sum '[V14 O26]'
_cell_volume [426.8862]
_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 1 0.0010 0.4977 0.5014 1
V V1 1 0.2002 0.0180 0.7852 1
V V2 1 0.2044 0.2191 0.0597 1
V V3 1 0.2090 0.5130 0.7987 1
V V4 1 0.2098 0.7177 0.0537 1
V V5 1 0.3862 0.7329 0.3543 1
V V6 1 0.3897 0.2270 0.3607 1
V V7 1 0.5929 0.7547 0.6405 1
V V8 1 0.6197 0.2671 0.6537 1
V V9 1 0.7827 0.9784 0.2055 1
V V10 1 0.7857 0.2873 0.9488 1
V V11 1 0.7913 0.4917 0.2096 1
V V12 1 0.8004 0.7880 0.9404 1
V V13 1 0.9972 0.9967 0.4954 1
O O14 1 0.0362 0.0729 0.3296 1
O O15 1 0.0526 0.9321 0.0900 1
O O16 1 0.1058 0.7572 0.4494 1
O O17 1 0.1328 0.7714 0.8798 1
O O18 1 0.1415 0.6345 0.2069 1
O O19 1 0.1950 0.4466 0.9772 1
O O20 1 0.2511 0.5972 0.6361 1
O O21 1 0.2856 0.4730 0.3934 1
O O22 1 0.3257 0.2853 0.7503 1
O O23 1 0.3781 0.1759 0.5087 1
O O24 1 0.4164 0.2988 0.1813 1
O O25 1 0.4575 0.1678 0.9464 1
O O26 1 0.4821 0.9894 0.2989 1
O O27 1 0.4952 0.9882 0.7066 1
O O28 1 0.5431 0.8327 0.0545 1
O O29 1 0.5891 0.6934 0.8204 1
O O30 1 0.6285 0.8348 0.4883 1
O O31 1 0.6700 0.6967 0.2516 1
O O32 1 0.7280 0.5465 0.6013 1
O O33 1 0.7518 0.3945 0.3557 1
O O34 1 0.8118 0.5595 0.0265 1
O O35 1 0.8486 0.3658 0.7960 1
O O36 1 0.8723 0.2432 0.1209 1
O O37 1 0.9092 0.2448 0.5445 1
O O38 1 0.9514 0.0742 0.9095 1
O O39 1 0.9706 0.9343 0.6688 1
] | 0.573 | 0.049 | 0.224 | 0.0535 |
MP | Fe4SiO9 | data_[Fe12Si3O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [5.3294]
_cell_length_b [5.3294]
_cell_length_c [23.4320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [Fe4SiO9]
_chemical_formula_sum '[Fe12 Si3 O27]'
_cell_volume [576.3679]
_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
[
Fe Fe0 3 0.1070 0.8844 0.5043 1
Fe Fe1 3 0.1076 0.5510 0.1715 1
Fe Fe2 3 0.1092 0.5568 0.9697 1
Fe Fe3 3 0.4492 0.2264 0.1700 1
Si Si4 3 0.1098 0.8852 0.2970 1
O O5 3 0.0407 0.1924 0.9872 1
O O6 3 0.1028 0.8867 0.7999 1
O O7 3 0.1100 0.8879 0.2242 1
O O8 3 0.1129 0.5523 0.8850 1
O O9 3 0.1297 0.5497 0.4679 1
O O10 3 0.1453 0.6172 0.3194 1
O O11 3 0.3822 0.1896 0.3179 1
O O12 3 0.4252 0.2168 0.4670 1
O O13 3 0.4375 0.2061 0.8771 1
] | 0.028 | 0.202 | 0.0239 | 0.1572 |
MP | Na2CaMn3(SiO3)6 | data_[Na2Ca1Mn3Si6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6246]
_cell_length_b [7.2050]
_cell_length_c [7.5895]
_cell_angle_alpha [79.1499]
_cell_angle_beta [85.9810]
_cell_angle_gamma [89.2786]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2CaMn3(SiO3)6]
_chemical_formula_sum '[Na2 Ca1 Mn3 Si6 O18]'
_cell_volume [354.8956]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1324 0.2457 0.0807 1
Na Na1 1 0.8712 0.7655 0.9203 1
Ca Ca2 1 0.3526 0.9075 0.3505 1
Mn Mn3 1 0.3729 0.4218 0.3512 1
Mn Mn4 1 0.6383 0.5770 0.6516 1
Mn Mn5 1 0.6486 0.0777 0.6466 1
Si Si6 1 0.1444 0.5290 0.7050 1
Si Si7 1 0.1529 0.0961 0.7253 1
Si Si8 1 0.3552 0.7565 0.9514 1
Si Si9 1 0.6470 0.2432 0.0441 1
Si Si10 1 0.8394 0.9082 0.2869 1
Si Si11 1 0.8605 0.4655 0.2886 1
O O12 1 0.0507 0.9983 0.3002 1
O O13 1 0.0808 0.3896 0.3461 1
O O14 1 0.1278 0.3023 0.7809 1
O O15 1 0.2096 0.5983 0.8892 1
O O16 1 0.2169 0.9550 0.9143 1
O O17 1 0.3368 0.5760 0.5487 1
O O18 1 0.3527 0.1053 0.5798 1
O O19 1 0.3903 0.6909 0.1621 1
O O20 1 0.4413 0.2543 0.1767 1
O O21 1 0.5579 0.7874 0.8147 1
O O22 1 0.6180 0.2787 0.8266 1
O O23 1 0.6651 0.3942 0.4347 1
O O24 1 0.6704 0.9062 0.4576 1
O O25 1 0.7335 0.0261 0.1024 1
O O26 1 0.8122 0.3952 0.0959 1
O O27 1 0.8547 0.6959 0.2340 1
O O28 1 0.9306 0.0296 0.6851 1
O O29 1 0.9353 0.6229 0.6488 1
] | 0.081 | 0.054 | 0.0548 | 0.0577 |
MP | Li2Mn3FeO8 | data_[Li8Mn12Fe4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.3378]
_cell_length_b [8.3378]
_cell_length_c [8.5367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Li2Mn3FeO8]
_chemical_formula_sum '[Li8 Mn12 Fe4 O32]'
_cell_volume [593.4662]
_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 0.0023 0.2477 0.8795 1
Mn Mn1 8 0.1227 0.6234 0.9983 1
Mn Mn2 4 0.1284 0.1284 0.5000 1
Fe Fe3 4 0.1236 0.8764 0.7500 1
O O4 8 0.1085 0.6279 0.7705 1
O O5 8 0.1091 0.8559 0.9895 1
O O6 8 0.1142 0.3663 0.4800 1
O O7 8 0.1142 0.1496 0.2451 1
] | 0.888 | 0.007 | 0.2938 | 0.0115 |
MP | Li2Mo4O13 | data_[Li12Mo24O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.3982]
_cell_length_b [21.9126]
_cell_length_c [8.7538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Mo4O13]
_chemical_formula_sum '[Li12 Mo24 O78]'
_cell_volume [1602.3081]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0516 0.6317 0.4280 1
Li Li1 2 0.1251 0.8158 0.0611 1
Li Li2 2 0.2153 0.5021 0.2732 1
Li Li3 2 0.2817 0.3129 0.9037 1
Li Li4 2 0.3790 0.0038 0.7712 1
Li Li5 2 0.4579 0.6313 0.3804 1
Mo Mo6 2 0.0518 0.8017 0.4156 1
Mo Mo7 2 0.0637 0.9970 0.4360 1
Mo Mo8 2 0.1026 0.9976 0.0667 1
Mo Mo9 2 0.1306 0.6338 0.0735 1
Mo Mo10 2 0.2093 0.3335 0.2582 1
Mo Mo11 2 0.2229 0.1339 0.2758 1
Mo Mo12 2 0.2629 0.1353 0.9068 1
Mo Mo13 2 0.2880 0.4979 0.9150 1
Mo Mo14 2 0.3869 0.6338 0.7413 1
Mo Mo15 2 0.3979 0.8346 0.7610 1
Mo Mo16 2 0.4455 0.7985 0.3973 1
Mo Mo17 2 0.4550 0.0001 0.4162 1
O O18 2 0.0485 0.1246 0.8004 1
O O19 2 0.0509 0.7225 0.4224 1
O O20 2 0.0592 0.5202 0.4252 1
O O21 2 0.0621 0.5083 0.7622 1
O O22 2 0.0644 0.9176 0.4409 1
O O23 2 0.0744 0.3127 0.1009 1
O O24 2 0.0783 0.3183 0.7485 1
O O25 2 0.0825 0.3177 0.4242 1
O O26 2 0.0848 0.1178 0.0875 1
O O27 2 0.0975 0.1060 0.4134 1
O O28 2 0.1060 0.5194 0.0455 1
O O29 2 0.1124 0.9197 0.0531 1
O O30 2 0.1431 0.7116 0.0581 1
O O31 2 0.2052 0.4127 0.2569 1
O O32 2 0.2210 0.2121 0.2926 1
O O33 2 0.2256 0.0265 0.9288 1
O O34 2 0.2362 0.8154 0.2897 1
O O35 2 0.2384 0.0173 0.2549 1
O O36 2 0.2493 0.6249 0.5798 1
O O37 2 0.2604 0.6085 0.9044 1
O O38 2 0.2664 0.6137 0.2310 1
O O39 2 0.2687 0.8137 0.5732 1
O O40 2 0.2714 0.2140 0.9031 1
O O41 2 0.2766 0.0101 0.5424 1
O O42 2 0.2804 0.8149 0.9058 1
O O43 2 0.2820 0.4199 0.8960 1
O O44 2 0.3849 0.1109 0.7678 1
O O45 2 0.3864 0.1222 0.1066 1
O O46 2 0.3904 0.3185 0.1321 1
O O47 2 0.3912 0.9140 0.7584 1
O O48 2 0.4030 0.7118 0.7622 1
O O49 2 0.4065 0.5155 0.4253 1
O O50 2 0.4122 0.5253 0.7509 1
O O51 2 0.4252 0.5093 0.0757 1
O O52 2 0.4256 0.3203 0.4146 1
O O53 2 0.4312 0.1112 0.3903 1
O O54 2 0.4352 0.3169 0.7468 1
O O55 2 0.4497 0.7190 0.4027 1
O O56 2 0.4551 0.9222 0.3922 1
] | 2.447 | 0.012 | 0.5006 | 0.0176 |
MP | Sm6Cd(GeS7)2 | data_[Sm6Cd1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.1328]
_cell_length_b [10.1328]
_cell_length_c [5.8064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Sm6Cd(GeS7)2]
_chemical_formula_sum '[Sm6 Cd1 Ge2 S14]'
_cell_volume [516.2978]
_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
[
Sm Sm0 3 0.1282 0.3575 0.7531 1
Sm Sm1 3 0.3580 0.2297 0.2491 1
Cd Cd2 1 0.0000 0.0000 0.5149 1
Ge Ge3 1 0.3333 0.6667 0.1701 1
Ge Ge4 1 0.6667 0.3333 0.6657 1
S S5 3 0.0961 0.2600 0.2843 1
S S6 3 0.1032 0.5846 0.0095 1
S S7 3 0.2571 0.1641 0.7753 1
S S8 3 0.5185 0.1032 0.5068 1
S S9 1 0.3333 0.6667 0.5477 1
S S10 1 0.6667 0.3333 0.0443 1
] | 2.056 | 0.0 | 0.4613 | 0.0 |
MP | KF3 | data_[K8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3712]
_cell_length_b [7.5965]
_cell_length_c [9.8979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KF3]
_chemical_formula_sum '[K8 F24]'
_cell_volume [554.2413]
_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 4 0.0321 0.1742 0.6294 1
K K1 4 0.0716 0.2269 0.1475 1
F F2 4 0.0069 0.3787 0.4054 1
F F3 4 0.0392 0.7967 0.6105 1
F F4 4 0.2107 0.1932 0.8757 1
F F5 4 0.2316 0.0618 0.3716 1
F F6 4 0.2338 0.4668 0.4903 1
F F7 4 0.2346 0.4633 0.6894 1
] | 0.092 | 0.0 | 0.0604 | 0.0 |
MP | Na2CdH4(SO5)2 | data_[Na4Cd2H8S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9715]
_cell_length_b [13.2066]
_cell_length_c [5.6489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CdH4(SO5)2]
_chemical_formula_sum '[Na4 Cd2 H8 S4 O20]'
_cell_volume [428.2256]
_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 0.4210 0.1175 0.7362 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0947 0.2099 0.9823 1
H H3 4 0.3141 0.1596 0.1755 1
S S4 4 0.2381 0.6184 0.0813 1
O O5 4 0.0065 0.6672 0.0254 1
O O6 4 0.1972 0.1487 0.0139 1
O O7 4 0.2464 0.5427 0.8835 1
O O8 4 0.2873 0.5613 0.3218 1
O O9 4 0.4286 0.6927 0.0959 1
] | 3.983 | 0.003 | 0.6167 | 0.0058 |
MP | Li3TiV2O6 | data_[Li6Ti2V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.9845]
_cell_length_b [2.9865]
_cell_length_c [6.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3TiV2O6]
_chemical_formula_sum '[Li6 Ti2 V4 O12]'
_cell_volume [227.5065]
_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 0.1630 0.5000 0.8392 1
Li Li1 2 0.3304 0.0000 0.1611 1
Li Li2 2 0.4933 0.5000 0.5015 1
Ti Ti3 2 0.1659 0.5000 0.3422 1
V V4 2 0.3293 0.0000 0.6662 1
V V5 2 0.4914 0.5000 0.9932 1
O O6 2 0.0052 0.5000 0.2403 1
O O7 2 0.1580 0.0000 0.1089 1
O O8 2 0.1611 0.0000 0.5614 1
O O9 2 0.3200 0.5000 0.4091 1
O O10 2 0.3322 0.5000 0.9157 1
O O11 2 0.4969 0.0000 0.7608 1
] | 0.14 | 0.022 | 0.0831 | 0.0285 |
MP | Er6NiI10 | data_[Er6Ni1I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6515]
_cell_length_b [9.5960]
_cell_length_c [9.6045]
_cell_angle_alpha [107.3584]
_cell_angle_beta [97.0064]
_cell_angle_gamma [104.9087]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er6NiI10]
_chemical_formula_sum '[Er6 Ni1 I10]'
_cell_volume [635.1448]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0279 0.7202 0.9158 1
Er Er1 2 0.1101 0.0381 0.7638 1
Er Er2 2 0.3402 0.1220 0.1613 1
Ni Ni3 1 0.0000 0.0000 0.0000 1
I I4 2 0.0862 0.3735 0.8180 1
I I5 2 0.2205 0.7393 0.6507 1
I I6 2 0.2625 0.0894 0.4659 1
I I7 2 0.3570 0.4556 0.2749 1
I I8 2 0.4530 0.8142 0.0938 1
] | 0.614 | 0.0 | 0.2342 | 0.0 |
MP | P4S(NF)6 | data_[P32S8N48F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6254]
_cell_length_b [11.8689]
_cell_length_c [20.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4S(NF)6]
_chemical_formula_sum '[P32 S8 N48 F48]'
_cell_volume [2301.9541]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0212 0.0490 0.1261 1
P P1 4 0.1097 0.5241 0.1500 1
P P2 4 0.1895 0.1385 0.8686 1
P P3 4 0.1998 0.7034 0.3604 1
P P4 4 0.2853 0.7105 0.1333 1
P P5 4 0.3287 0.1286 0.6500 1
P P6 4 0.3941 0.5311 0.3584 1
P P7 4 0.4794 0.0441 0.3717 1
S S8 4 0.0749 0.1424 0.5499 1
S S9 4 0.4509 0.6909 0.4623 1
N N10 4 0.0160 0.0397 0.5815 1
N N11 4 0.0504 0.6683 0.3742 1
N N12 4 0.0598 0.0636 0.8730 1
N N13 4 0.1400 0.6501 0.1327 1
N N14 4 0.2281 0.1845 0.5806 1
N N15 4 0.2380 0.0523 0.6879 1
N N16 4 0.2792 0.6195 0.3215 1
N N17 4 0.3062 0.7481 0.4315 1
N N18 4 0.3437 0.0910 0.8731 1
N N19 4 0.4193 0.6475 0.1220 1
N N20 4 0.4706 0.0805 0.6345 1
N N21 4 0.4955 0.5846 0.4285 1
F F22 4 0.0019 0.0307 0.3059 1
F F23 4 0.0919 0.0472 0.0652 1
F F24 4 0.1459 0.2156 0.8061 1
F F25 4 0.1591 0.0465 0.1828 1
F F26 4 0.1704 0.6855 0.8192 1
F F27 4 0.2056 0.2310 0.9236 1
F F28 4 0.2501 0.6945 0.5796 1
F F29 4 0.3285 0.7138 0.6964 1
F F30 4 0.3442 0.0666 0.3153 1
F F31 4 0.3755 0.2358 0.6934 1
F F32 4 0.4086 0.0476 0.4325 1
F F33 4 0.4939 0.0147 0.1848 1
] | 2.257 | 0.077 | 0.4822 | 0.076 |
MP | Rb3Pr2(NO3)9 | data_[Rb12Pr8N36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [13.9159]
_cell_length_b [13.9159]
_cell_length_c [13.9159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Rb3Pr2(NO3)9]
_chemical_formula_sum '[Rb12 Pr8 N36 O108]'
_cell_volume [2694.8741]
_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 12 0.0543 0.6250 0.1957 1
Pr Pr1 8 0.0554 0.4446 0.5554 1
N N2 24 0.0760 0.8614 0.0958 1
N N3 12 0.0163 0.2337 0.6250 1
O O4 24 0.0055 0.6507 0.8468 1
O O5 24 0.0060 0.3240 0.4222 1
O O6 24 0.0471 0.1000 0.9358 1
O O7 24 0.0767 0.8805 0.5917 1
O O8 12 0.0492 0.7992 0.8750 1
] | 3.416 | 0.0 | 0.5793 | 0.0 |
MP | CuH12C3S3BrN6 | data_[Cu8H96C24S24Br8N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [14.0392]
_cell_length_b [14.0392]
_cell_length_c [14.1084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [CuH12C3S3BrN6]
_chemical_formula_sum '[Cu8 H96 C24 S24 Br8 N48]'
_cell_volume [2780.7499]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0279 0.6482 0.9161 1
H H1 8 0.0001 0.6693 0.3508 1
H H2 8 0.0052 0.1301 0.1501 1
H H3 8 0.0056 0.5438 0.3459 1
H H4 8 0.0129 0.7969 0.1846 1
H H5 8 0.0175 0.0493 0.3740 1
H H6 8 0.0379 0.1682 0.4112 1
H H7 8 0.0533 0.7661 0.0693 1
H H8 8 0.0699 0.7702 0.6390 1
H H9 8 0.0826 0.2545 0.9607 1
H H10 8 0.1384 0.2326 0.7282 1
H H11 8 0.1475 0.3183 0.0491 1
H H12 8 0.2108 0.7187 0.4008 1
C C13 8 0.0717 0.3995 0.9560 1
C C14 8 0.0849 0.2679 0.5975 1
C C15 8 0.1011 0.8677 0.8894 1
S S16 8 0.0077 0.3973 0.2569 1
S S17 8 0.1116 0.3178 0.4895 1
S S18 8 0.1491 0.7596 0.9227 1
Br Br19 8 0.0168 0.1460 0.8467 1
N N20 8 0.0004 0.7681 0.1188 1
N N21 8 0.0076 0.8842 0.8899 1
N N22 8 0.0184 0.3956 0.8779 1
N N23 8 0.0608 0.8416 0.6368 1
N N24 8 0.1004 0.3172 0.9940 1
N N25 8 0.1529 0.2636 0.6644 1
] | 2.752 | 0.023 | 0.5279 | 0.0295 |
MP | Li3Fe2(PO4)3 | data_[Li12Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1507]
_cell_length_b [5.4052]
_cell_length_c [18.8889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe2(PO4)3]
_chemical_formula_sum '[Li12 Fe8 P12 O48]'
_cell_volume [832.1664]
_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 0.0004 0.0000 0.6660 1
Li Li1 4 0.1725 0.5000 0.7467 1
Li Li2 4 0.1731 0.5000 0.4138 1
Fe Fe3 4 0.0009 0.0000 0.8319 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
Fe Fe5 2 0.0000 0.0000 0.5000 1
P P6 4 0.1487 0.5000 0.5817 1
P P7 4 0.1514 0.5000 0.2484 1
P P8 4 0.1517 0.5000 0.9166 1
O O9 8 0.0312 0.2686 0.5774 1
O O10 8 0.0325 0.2692 0.2432 1
O O11 8 0.0378 0.2622 0.9174 1
O O12 4 0.2337 0.0000 0.8160 1
O O13 4 0.2364 0.0000 0.0182 1
O O14 4 0.2400 0.0000 0.4850 1
O O15 4 0.2455 0.0000 0.1521 1
O O16 4 0.2461 0.5000 0.3175 1
O O17 4 0.2485 0.5000 0.6494 1
] | 1.395 | 0.041 | 0.3788 | 0.0465 |
MP | Mg30ZnFeO32 | data_[Mg30Zn1Fe1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5318]
_cell_length_b [8.5318]
_cell_length_c [8.5200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30ZnFeO32]
_chemical_formula_sum '[Mg30 Zn1 Fe1 O32]'
_cell_volume [620.1913]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2508 0.2499 1
Mg Mg1 8 0.2499 0.5000 0.2502 1
Mg Mg2 4 0.2498 0.2498 0.5000 1
Mg Mg3 4 0.2500 0.2500 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Zn Zn8 1 0.0000 0.0000 0.0000 1
Fe Fe9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2496 0.2496 0.2498 1
O O11 4 0.0000 0.2533 0.0000 1
O O12 4 0.0000 0.2555 0.5000 1
O O13 4 0.0000 0.5000 0.2497 1
O O14 4 0.2501 0.5000 0.0000 1
O O15 4 0.2504 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2513 1
O O17 2 0.5000 0.5000 0.2499 1
] | 3.21 | 0.006 | 0.5644 | 0.0101 |
MP | Ba(AuO2)2 | data_[Ba4Au8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.5825]
_cell_length_b [6.5825]
_cell_length_c [10.4068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ba(AuO2)2]
_chemical_formula_sum '[Ba4 Au8 O16]'
_cell_volume [450.9161]
_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 0.0000 1
Au Au1 8 0.0000 0.2500 0.6250 1
O O2 16 0.1508 0.7339 0.4540 1
] | 1.179 | 0.0 | 0.3457 | 0.0 |
MP | Cs2LiCr(CN)6 | data_[Cs4Li2Cr2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
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 [P4/mnc]
_cell_length_a [7.6688]
_cell_length_b [7.6688]
_cell_length_c [10.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Cs2LiCr(CN)6]
_chemical_formula_sum '[Cs4 Li2 Cr2 C12 N12]'
_cell_volume [639.5365]
_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 0.0000 0.5000 0.2500 1
Li Li1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
C C3 8 0.1633 0.2099 0.0000 1
C C4 4 0.0000 0.0000 0.1876 1
N N5 8 0.1691 0.2425 0.5000 1
N N6 4 0.0000 0.0000 0.2957 1
] | 1.873 | 0.161 | 0.4408 | 0.133 |
MP | Al10ZnO16 | data_[Al30Zn3O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7155]
_cell_length_b [5.7155]
_cell_length_c [27.3746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Al10ZnO16]
_chemical_formula_sum '[Al30 Zn3 O48]'
_cell_volume [774.4511]
_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
[
Al Al0 9 0.0037 0.5019 0.7465 1
Al Al1 9 0.1718 0.3435 0.5877 1
Al Al2 3 0.0000 0.0000 0.1889 1
Al Al3 3 0.0000 0.0000 0.3097 1
Al Al4 3 0.0000 0.0000 0.4984 1
Al Al5 3 0.0000 0.0000 0.6923 1
Zn Zn6 3 0.0000 0.0000 0.8102 1
O O7 9 0.0424 0.5212 0.1216 1
O O8 9 0.1673 0.3346 0.9532 1
O O9 9 0.1685 0.3369 0.7139 1
O O10 9 0.1792 0.3585 0.2093 1
O O11 3 0.0000 0.0000 0.1223 1
O O12 3 0.0000 0.0000 0.3754 1
O O13 3 0.0000 0.0000 0.6232 1
O O14 3 0.0000 0.0000 0.8833 1
] | 4.327 | 0.021 | 0.6371 | 0.0275 |
MP | Mg(BrO6)2 | data_[Mg4Br8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [9.7687]
_cell_length_b [9.7687]
_cell_length_c [9.7687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Mg(BrO6)2]
_chemical_formula_sum '[Mg4 Br8 O48]'
_cell_volume [932.2023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Br Br1 8 0.2393 0.7393 0.7607 1
O O2 24 0.0407 0.5706 0.6926 1
O O3 24 0.1233 0.1629 0.6805 1
] | 0.437 | 0.776 | 0.1875 | 0.3908 |
MP | NiB4O7 | data_[Ni4B16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.9263]
_cell_length_b [6.4388]
_cell_length_c [5.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NiB4O7]
_chemical_formula_sum '[Ni4 B16 O28]'
_cell_volume [367.1247]
_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 0.0000 0.2538 0.7500 1
B B1 8 0.1161 0.1867 0.2500 1
B B2 8 0.2018 0.5000 0.0000 1
O O3 16 0.1268 0.3151 0.0231 1
O O4 8 0.2218 0.0235 0.2500 1
O O5 4 0.0000 0.0702 0.2500 1
] | 2.142 | 0.012 | 0.4704 | 0.0176 |
MP | PNO | data_[P6N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4481]
_cell_length_b [6.9016]
_cell_length_c [6.9152]
_cell_angle_alpha [77.6132]
_cell_angle_beta [75.4240]
_cell_angle_gamma [68.9308]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PNO]
_chemical_formula_sum '[P6 N6 O6]'
_cell_volume [275.2909]
_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
[
P P0 2 0.0032 0.6062 0.7642 1
P P1 2 0.0263 0.9068 0.2797 1
P P2 2 0.1959 0.8091 0.5724 1
N N3 2 0.1842 0.3977 0.6628 1
N N4 2 0.2407 0.1852 0.1875 1
N N5 2 0.4600 0.6397 0.8093 1
O O6 2 0.1933 0.1985 0.6567 1
O O7 2 0.3665 0.4833 0.2489 1
O O8 2 0.4454 0.1554 0.1145 1
] | 0.019 | 1.559 | 0.0176 | 0.5793 |
MP | K3Bi7(SO6)4 | data_[K24Bi56S32O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
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 [29.4355]
_cell_length_b [11.5039]
_cell_length_c [20.4739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Bi7(SO6)4]
_chemical_formula_sum '[K24 Bi56 S32 O192]'
_cell_volume [5040.4043]
_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 0.0929 0.1330 0.1594 1
K K1 8 0.1810 0.3786 0.0047 1
K K2 8 0.2500 0.3730 0.2456 1
Bi Bi3 8 0.0358 0.3793 0.4063 1
Bi Bi4 8 0.0374 0.1280 0.9055 1
Bi Bi5 8 0.0829 0.3784 0.6701 1
Bi Bi6 8 0.1134 0.3735 0.3246 1
Bi Bi7 8 0.1136 0.1214 0.8238 1
Bi Bi8 8 0.1668 0.1300 0.4871 1
Bi Bi9 4 0.0000 0.1315 0.2500 1
Bi Bi10 4 0.0000 0.3758 0.7500 1
S S11 8 0.0877 0.6167 0.5572 1
S S12 8 0.0899 0.1331 0.5673 1
S S13 8 0.2261 0.1298 0.3821 1
S S14 8 0.2319 0.3809 0.8796 1
O O15 8 0.0272 0.3983 0.9595 1
O O16 8 0.0321 0.2051 0.5079 1
O O17 8 0.0362 0.2704 0.2100 1
O O18 8 0.0363 0.0194 0.7111 1
O O19 8 0.0464 0.4996 0.7040 1
O O20 8 0.0482 0.2534 0.7036 1
O O21 8 0.0742 0.2312 0.8606 1
O O22 8 0.0742 0.4805 0.3628 1
O O23 8 0.0749 0.3898 0.1161 1
O O24 8 0.0758 0.0103 0.5358 1
O O25 8 0.0904 0.2459 0.3876 1
O O26 8 0.0960 0.0016 0.8982 1
O O27 8 0.1157 0.2688 0.0679 1
O O28 8 0.1190 0.1385 0.6617 1
O O29 8 0.1295 0.4800 0.0784 1
O O30 8 0.1370 0.8175 0.0654 1
O O31 8 0.1620 0.3959 0.8296 1
O O32 8 0.1686 0.1259 0.3710 1
O O33 8 0.2170 0.3557 0.5200 1
O O34 8 0.2177 0.2309 0.3302 1
O O35 8 0.2271 0.0184 0.3473 1
O O36 8 0.2327 0.1169 0.0230 1
O O37 8 0.2373 0.2683 0.8510 1
O O38 8 0.2494 0.4803 0.8547 1
] | 3.17 | 0.0 | 0.5614 | 0.0 |
MP | Li3Fe(MoO4)3 | data_[Li12Fe4Mo12O48]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [10.6231]
_cell_length_b [5.1989]
_cell_length_c [20.6066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li3Fe(MoO4)3]
_chemical_formula_sum '[Li12 Fe4 Mo12 O48]'
_cell_volume [983.7057]
_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 0.4570 0.0056 0.7002 1
Li Li1 2 0.4603 0.0042 0.0290 1
Li Li2 2 0.5471 0.4936 0.9722 1
Li Li3 2 0.5515 0.4979 0.3026 1
Li Li4 2 0.8896 0.4985 0.9711 1
Li Li5 2 0.9965 0.1436 0.7480 1
Fe Fe6 2 0.0966 0.0013 0.0255 1
Fe Fe7 2 0.9985 0.3526 0.2498 1
Mo Mo8 2 0.1835 0.4678 0.6551 1
Mo Mo9 2 0.1928 0.4683 0.9432 1
Mo Mo10 2 0.3667 0.0281 0.3428 1
Mo Mo11 2 0.6299 0.4747 0.6565 1
Mo Mo12 2 0.8090 0.0336 0.0583 1
Mo Mo13 2 0.8172 0.0321 0.3437 1
O O14 2 0.0719 0.3245 0.0755 1
O O15 2 0.0835 0.3204 0.4654 1
O O16 2 0.0865 0.4059 0.7052 1
O O17 2 0.0911 0.4089 0.8428 1
O O18 2 0.1711 0.1184 0.2930 1
O O19 2 0.2340 0.1782 0.6219 1
O O20 2 0.2435 0.1869 0.0066 1
O O21 2 0.3347 0.3393 0.2108 1
O O22 2 0.3442 0.3418 0.4637 1
O O23 2 0.4048 0.1686 0.7835 1
O O24 2 0.4064 0.1629 0.9232 1
O O25 2 0.4842 0.3012 0.3720 1
O O26 2 0.5159 0.1957 0.6281 1
O O27 2 0.5850 0.3354 0.0757 1
O O28 2 0.5870 0.3290 0.2135 1
O O29 2 0.6603 0.1674 0.5387 1
O O30 2 0.6673 0.1701 0.7889 1
O O31 2 0.7466 0.2996 0.9956 1
O O32 2 0.7605 0.3081 0.3726 1
O O33 2 0.8299 0.4083 0.7075 1
O O34 2 0.9081 0.1240 0.1578 1
O O35 2 0.9137 0.1151 0.2940 1
O O36 2 0.9326 0.1582 0.5385 1
O O37 2 0.9410 0.1593 0.9276 1
] | 2.304 | 0.018 | 0.4869 | 0.0243 |
MP | Fe3WC14(SO7)2 | data_[Fe12W4C56S8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
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 [C2/m]
_cell_length_a [17.9646]
_cell_length_b [14.8493]
_cell_length_c [9.0439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3WC14(SO7)2]
_chemical_formula_sum '[Fe12 W4 C56 S8 O56]'
_cell_volume [2391.2531]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1445 0.1153 0.2121 1
Fe Fe1 4 0.1475 0.0000 0.4369 1
W W2 4 0.1342 0.5000 0.7520 1
C C3 8 0.0665 0.1951 0.2063 1
C C4 8 0.1057 0.0936 0.5184 1
C C5 8 0.1144 0.4043 0.5844 1
C C6 8 0.1480 0.4015 0.9148 1
C C7 8 0.1506 0.1200 0.0172 1
C C8 8 0.2114 0.2036 0.2772 1
C C9 4 0.0233 0.5000 0.7761 1
C C10 4 0.2275 0.0000 0.5809 1
S S11 4 0.0628 0.0000 0.2219 1
S S12 4 0.2250 0.0000 0.2580 1
O O13 8 0.0164 0.2443 0.1937 1
O O14 8 0.0789 0.1517 0.5790 1
O O15 8 0.1004 0.3533 0.4870 1
O O16 8 0.1526 0.3460 0.0067 1
O O17 8 0.1554 0.1198 0.8910 1
O O18 8 0.2485 0.2388 0.6789 1
O O19 4 0.0400 0.5000 0.2061 1
O O20 4 0.2224 0.5000 0.3245 1
] | 1.547 | 0.644 | 0.4 | 0.3481 |
MP | CsMoPO6 | data_[Cs16Mo16P16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [11.1982]
_cell_length_b [12.9852]
_cell_length_c [16.3534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CsMoPO6]
_chemical_formula_sum '[Cs16 Mo16 P16 O96]'
_cell_volume [2377.9678]
_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
[
Cs Cs0 16 0.0572 0.2500 0.2500 1
Mo Mo1 16 0.0000 0.2164 0.5000 1
P P2 16 0.0000 0.0000 0.3698 1
O O3 32 0.0583 0.0855 0.4210 1
O O4 32 0.0627 0.1982 0.0694 1
O O5 32 0.0948 0.0514 0.6880 1
] | 2.86 | 0.0 | 0.5369 | 0.0 |
MP | Li7Mn4CoO12 | data_[Li14Mn8Co2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.1617]
_cell_length_b [8.6523]
_cell_length_c [9.7486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li7Mn4CoO12]
_chemical_formula_sum '[Li14 Mn8 Co2 O24]'
_cell_volume [430.9857]
_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 0.2354 0.4997 0.2461 1
Li Li1 2 0.2404 0.3330 0.7475 1
Li Li2 2 0.2406 0.0039 0.7457 1
Li Li3 2 0.2443 0.1695 0.2410 1
Li Li4 2 0.2492 0.8290 0.2515 1
Li Li5 2 0.2608 0.6644 0.7407 1
Li Li6 1 0.5000 0.1695 0.0000 1
Li Li7 1 0.5000 0.6664 0.5000 1
Mn Mn8 1 0.0000 0.0031 0.0000 1
Mn Mn9 1 0.0000 0.3336 0.0000 1
Mn Mn10 1 0.0000 0.4995 0.5000 1
Mn Mn11 1 0.0000 0.8336 0.5000 1
Mn Mn12 1 0.5000 0.3366 0.5000 1
Mn Mn13 1 0.5000 0.4974 0.0000 1
Mn Mn14 1 0.5000 0.8381 0.0000 1
Mn Mn15 1 0.5000 0.9972 0.5000 1
Co Co16 1 0.0000 0.1662 0.5000 1
Co Co17 1 0.0000 0.6638 0.0000 1
O O18 2 0.1022 0.6671 0.3844 1
O O19 2 0.1066 0.3327 0.3852 1
O O20 2 0.1067 0.9989 0.3839 1
O O21 2 0.1070 0.1644 0.8867 1
O O22 2 0.1140 0.4876 0.8802 1
O O23 2 0.1505 0.8449 0.8904 1
O O24 2 0.3485 0.9894 0.1113 1
O O25 2 0.3489 0.4923 0.6080 1
O O26 2 0.3493 0.3412 0.1106 1
O O27 2 0.3498 0.8413 0.6083 1
O O28 2 0.3567 0.1666 0.6063 1
O O29 2 0.3878 0.6716 0.1143 1
] | 0.69 | 0.024 | 0.252 | 0.0305 |
MP | K2Co3P4(HO4)4 | data_[K4Co6P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2138]
_cell_length_b [8.1775]
_cell_length_c [9.3080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Co3P4(HO4)4]
_chemical_formula_sum '[K4 Co6 P8 H8 O32]'
_cell_volume [692.1693]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0744 0.2254 0.4777 1
Co Co1 4 0.3672 0.6428 0.5047 1
Co Co2 2 0.5000 0.0000 0.5000 1
P P3 4 0.1977 0.5688 0.7652 1
P P4 4 0.3983 0.1983 0.2092 1
H H5 4 0.1208 0.5108 0.2993 1
H H6 4 0.2794 0.0268 0.7652 1
O O7 4 0.0465 0.5576 0.8091 1
O O8 4 0.1974 0.6588 0.6209 1
O O9 4 0.2256 0.5049 0.3457 1
O O10 4 0.2384 0.1252 0.2340 1
O O11 4 0.3195 0.6266 0.8888 1
O O12 4 0.3621 0.1352 0.6378 1
O O13 4 0.4613 0.0756 0.1110 1
O O14 4 0.4898 0.2045 0.3629 1
] | 2.853 | 0.006 | 0.5364 | 0.0101 |
MP | Ca(GdS2)2 | data_[Ca4Gd8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.4352]
_cell_length_b [8.4352]
_cell_length_c [8.4468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ca(GdS2)2]
_chemical_formula_sum '[Ca4 Gd8 S16]'
_cell_volume [601.0035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Gd Gd1 8 0.1281 0.7500 0.6250 1
S S2 16 0.0728 0.8224 0.3079 1
] | 1.403 | 0.02 | 0.38 | 0.0264 |
MP | NbPO5 | data_[Nb8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2833]
_cell_length_b [5.3929]
_cell_length_c [13.5089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NbPO5]
_chemical_formula_sum '[Nb8 P8 O40]'
_cell_volume [835.1919]
_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
[
Nb Nb0 4 0.0630 0.2432 0.6973 1
Nb Nb1 4 0.4367 0.7464 0.6340 1
P P2 4 0.1537 0.7352 0.5908 1
P P3 4 0.3461 0.2396 0.4375 1
O O4 4 0.0075 0.5294 0.7415 1
O O5 4 0.0814 0.7389 0.9588 1
O O6 4 0.1206 0.5574 0.1469 1
O O7 4 0.1352 0.0218 0.1274 1
O O8 4 0.2158 0.2473 0.8433 1
O O9 4 0.2840 0.7345 0.1279 1
O O10 4 0.3708 0.5167 0.9944 1
O O11 4 0.3715 0.0527 0.0247 1
O O12 4 0.4196 0.2217 0.8792 1
O O13 4 0.4977 0.0263 0.7358 1
] | 2.381 | 0.001 | 0.4944 | 0.0024 |
MP | CF4 | data_[C4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7225]
_cell_length_b [4.4709]
_cell_length_c [8.7036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CF4]
_chemical_formula_sum '[C4 F16]'
_cell_volume [294.4944]
_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
[
C C0 4 0.0000 0.4261 0.2500 1
F F1 8 0.0333 0.2524 0.3893 1
F F2 8 0.1411 0.4005 0.7914 1
] | 9.065 | 0.0 | 0.8246 | 0.0 |
MP | Ca3SnS5 | data_[Ca18Sn6S30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.6053]
_cell_length_b [8.9976]
_cell_length_c [12.0964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca3SnS5]
_chemical_formula_sum '[Ca18 Sn6 S30]'
_cell_volume [1540.2049]
_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
[
Ca Ca0 4 0.0194 0.2638 0.3222 1
Ca Ca1 4 0.2457 0.2586 0.9908 1
Ca Ca2 4 0.4899 0.2130 0.6830 1
Ca Ca3 2 0.0043 0.5000 0.9949 1
Ca Ca4 2 0.2022 0.5000 0.6785 1
Ca Ca5 2 0.2851 0.0000 0.3208 1
Sn Sn6 2 0.2236 0.0000 0.6639 1
Sn Sn7 2 0.2868 0.5000 0.3595 1
Sn Sn8 2 0.4965 0.5000 0.9907 1
S S9 4 0.0530 0.2202 0.9342 1
S S10 4 0.1737 0.2138 0.7355 1
S S11 4 0.3276 0.2869 0.2674 1
S S12 2 0.0610 0.0000 0.2062 1
S S13 2 0.1145 0.5000 0.2692 1
S S14 2 0.1182 0.5000 0.8524 1
S S15 2 0.1583 0.0000 0.4495 1
S S16 2 0.3299 0.5000 0.9263 1
S S17 2 0.3612 0.5000 0.5825 1
S S18 2 0.3681 0.0000 0.1042 1
S S19 2 0.3908 0.0000 0.7430 1
S S20 2 0.4976 0.0000 0.4937 1
] | 1.696 | 0.163 | 0.4194 | 0.1342 |
MP | CuBi(WO4)2 | data_[Cu1Bi1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1637]
_cell_length_b [6.1193]
_cell_length_c [6.2567]
_cell_angle_alpha [108.6859]
_cell_angle_beta [91.7783]
_cell_angle_gamma [113.4402]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuBi(WO4)2]
_chemical_formula_sum '[Cu1 Bi1 W2 O8]'
_cell_volume [168.9440]
_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
[
Cu Cu0 1 0.5000 0.5000 0.5000 1
Bi Bi1 1 0.0000 0.5000 0.0000 1
W W2 2 0.2437 0.9812 0.6585 1
O O3 2 0.0044 0.7485 0.7686 1
O O4 2 0.0243 0.1862 0.6593 1
O O5 2 0.4699 0.8004 0.5261 1
O O6 2 0.4909 0.7672 0.0751 1
] | 1.224 | 0.054 | 0.3529 | 0.0577 |
MP | LiMo2P3O13 | data_[Li2Mo4P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4667]
_cell_length_b [7.6181]
_cell_length_c [11.3611]
_cell_angle_alpha [76.3099]
_cell_angle_beta [86.5178]
_cell_angle_gamma [80.0475]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMo2P3O13]
_chemical_formula_sum '[Li2 Mo4 P6 O26]'
_cell_volume [535.4902]
_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 0.1965 0.5691 0.8151 1
Mo Mo1 2 0.2155 0.1994 0.0929 1
Mo Mo2 2 0.2387 0.1989 0.5963 1
P P3 2 0.1215 0.4689 0.3130 1
P P4 2 0.2612 0.7939 0.3330 1
P P5 2 0.2658 0.9331 0.8862 1
O O6 2 0.0786 0.7812 0.4263 1
O O7 2 0.1042 0.8016 0.8878 1
O O8 2 0.1103 0.4598 0.6658 1
O O9 2 0.1339 0.3696 0.2095 1
O O10 2 0.2148 0.3670 0.9617 1
O O11 2 0.2247 0.1036 0.7817 1
O O12 2 0.2405 0.9781 0.2449 1
O O13 2 0.2423 0.3543 0.4242 1
O O14 2 0.2455 0.6390 0.2581 1
O O15 2 0.2570 0.9917 0.0073 1
O O16 2 0.3045 0.9865 0.5716 1
O O17 2 0.4739 0.7341 0.3943 1
O O18 2 0.4787 0.8094 0.8719 1
] | 2.436 | 0.027 | 0.4996 | 0.0335 |
MP | NaZnMoHO5 | data_[Na4Zn4Mo4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9502]
_cell_length_b [6.2598]
_cell_length_c [9.3984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaZnMoHO5]
_chemical_formula_sum '[Na4 Zn4 Mo4 H4 O20]'
_cell_volume [467.7263]
_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 0.1480 0.2500 0.8063 1
Zn Zn1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.1173 0.2500 0.1644 1
H H3 4 0.2449 0.2500 0.5184 1
O O4 8 0.1057 0.0154 0.2746 1
O O5 4 0.0528 0.7500 0.9584 1
O O6 4 0.1307 0.2500 0.5608 1
O O7 4 0.1907 0.7500 0.5566 1
] | 3.352 | 0.007 | 0.5748 | 0.0115 |
MP | Sr21(Mn2Sb9)2 | data_[Sr84Mn16Sb72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3546]
_cell_length_b [17.5887]
_cell_length_c [18.0005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr21(Mn2Sb9)2]
_chemical_formula_sum '[Sr84 Mn16 Sb72]'
_cell_volume [5808.0164]
_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 8 0.0534 0.1240 0.1193 1
Sr Sr1 8 0.0718 0.1689 0.3406 1
Sr Sr2 8 0.0835 0.3450 0.8493 1
Sr Sr3 8 0.0856 0.3360 0.6463 1
Sr Sr4 8 0.1098 0.3810 0.0777 1
Sr Sr5 8 0.1189 0.1267 0.5560 1
Sr Sr6 8 0.1336 0.3701 0.4416 1
Sr Sr7 8 0.1596 0.1633 0.9373 1
Sr Sr8 8 0.2454 0.3219 0.2572 1
Sr Sr9 4 0.0970 0.0000 0.7550 1
Sr Sr10 4 0.2369 0.0000 0.4088 1
Sr Sr11 4 0.2483 0.0000 0.0801 1
Mn Mn12 8 0.2373 0.1116 0.2507 1
Mn Mn13 4 0.0009 0.5000 0.7053 1
Mn Mn14 4 0.1583 0.5000 0.2568 1
Sb Sb15 8 0.0710 0.3666 0.2612 1
Sb Sb16 8 0.0795 0.1813 0.7576 1
Sb Sb17 8 0.2314 0.1912 0.1153 1
Sb Sb18 8 0.2426 0.1927 0.3967 1
Sb Sb19 4 0.0000 0.2546 0.0000 1
Sb Sb20 4 0.0000 0.2547 0.5000 1
Sb Sb21 4 0.0351 0.0000 0.4263 1
Sb Sb22 4 0.0477 0.5000 0.9372 1
Sb Sb23 4 0.0554 0.5000 0.5604 1
Sb Sb24 4 0.0727 0.0000 0.9662 1
Sb Sb25 4 0.1265 0.0000 0.2441 1
Sb Sb26 4 0.1509 0.5000 0.7497 1
Sb Sb27 4 0.2419 0.0000 0.6214 1
Sb Sb28 4 0.2460 0.5000 0.1294 1
] | 0.145 | 0.017 | 0.0853 | 0.0232 |
MP | TiCdO3 | data_[Ti4Cd4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4943]
_cell_length_b [5.3598]
_cell_length_c [7.8122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TiCdO3]
_chemical_formula_sum '[Ti4 Cd4 O12]'
_cell_volume [230.0570]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0101 0.4987 0.4897 1
Cd Cd1 4 0.0372 0.0108 0.7419 1
O O2 4 0.0297 0.4067 0.2585 1
O O3 4 0.1894 0.8019 0.4589 1
O O4 4 0.2214 0.7931 0.0559 1
] | 2.416 | 0.039 | 0.4977 | 0.0447 |
MP | CsBi(MoO4)2 | data_[Cs2Bi2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccm]
_cell_length_a [5.1466]
_cell_length_b [9.7068]
_cell_length_c [8.4970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [49]
_chemical_formula_structural [CsBi(MoO4)2]
_chemical_formula_sum '[Cs2 Bi2 Mo4 O16]'
_cell_volume [424.4841]
_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 0.0000 0.5000 0.2500 1
Bi Bi1 2 0.0000 0.0000 0.2500 1
Mo Mo2 4 0.4774 0.1967 0.5000 1
O O3 8 0.2650 0.1896 0.3299 1
O O4 4 0.2528 0.0683 0.0000 1
O O5 4 0.3819 0.3611 0.0000 1
] | 2.851 | 0.0 | 0.5362 | 0.0 |
MP | RbGa2P5O16 | data_[Rb2Ga4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.4984]
_cell_length_b [9.3376]
_cell_length_c [10.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [RbGa2P5O16]
_chemical_formula_sum '[Rb2 Ga4 P10 O32]'
_cell_volume [670.5092]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.9764 0.2017 0.7277 1
Ga Ga1 2 0.3556 0.1386 0.5188 1
Ga Ga2 2 0.9150 0.3685 0.1271 1
P P3 2 0.1009 0.4151 0.4605 1
P P4 2 0.2634 0.1260 0.1882 1
P P5 2 0.5002 0.4567 0.5002 1
P P6 2 0.5544 0.2945 0.8611 1
P P7 2 0.6013 0.1369 0.1168 1
O O8 2 0.0233 0.4621 0.3083 1
O O9 2 0.1304 0.2538 0.4804 1
O O10 2 0.1427 0.2603 0.1416 1
O O11 2 0.2107 0.0118 0.0735 1
O O12 2 0.2761 0.0632 0.3280 1
O O13 2 0.3113 0.4942 0.5301 1
O O14 2 0.4548 0.2299 0.7210 1
O O15 2 0.4701 0.4547 0.8578 1
O O16 2 0.4786 0.2152 0.9706 1
O O17 2 0.4840 0.1771 0.2108 1
O O18 2 0.5035 0.2984 0.4711 1
O O19 2 0.5959 0.0236 0.5897 1
O O20 2 0.6706 0.4797 0.1153 1
O O21 2 0.7720 0.2956 0.9234 1
O O22 2 0.8015 0.1969 0.1827 1
O O23 2 0.9875 0.4658 0.5463 1
] | 4.417 | 0.0 | 0.6422 | 0.0 |
MP | MgCoSiO5 | data_[Mg2Co2Si2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P-1]
_cell_length_a [5.3311]
_cell_length_b [5.4722]
_cell_length_c [6.7983]
_cell_angle_alpha [106.4792]
_cell_angle_beta [107.3772]
_cell_angle_gamma [101.1955]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgCoSiO5]
_chemical_formula_sum '[Mg2 Co2 Si2 O10]'
_cell_volume [172.8661]
_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 0.2559 0.6314 0.7310 1
Co Co1 1 0.0000 0.0000 0.0000 1
Co Co2 1 0.0000 0.0000 0.5000 1
Si Si3 2 0.3221 0.6260 0.2452 1
O O4 2 0.0985 0.9441 0.7597 1
O O5 2 0.1441 0.6645 0.4062 1
O O6 2 0.2335 0.7426 0.0481 1
O O7 2 0.3198 0.3075 0.1559 1
O O8 2 0.3417 0.2603 0.6052 1
] | 0.021 | 0.123 | 0.019 | 0.1087 |
MP | NaLiTe | data_[Na4Li4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7351]
_cell_length_b [4.6074]
_cell_length_c [8.3693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaLiTe]
_chemical_formula_sum '[Na4 Li4 Te4]'
_cell_volume [298.2726]
_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 0.0154 0.2500 0.1847 1
Li Li1 4 0.1423 0.2500 0.5711 1
Te Te2 4 0.2249 0.7500 0.3917 1
] | 2.284 | 0.0 | 0.4849 | 0.0 |
MP | K3Gd(PO4)2 | data_[K6Gd2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5144]
_cell_length_b [5.6761]
_cell_length_c [9.5346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3Gd(PO4)2]
_chemical_formula_sum '[K6 Gd2 P4 O16]'
_cell_volume [406.5542]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1992 0.7500 0.0827 1
K K1 2 0.3633 0.2500 0.5920 1
K K2 2 0.4934 0.7500 0.8106 1
Gd Gd3 2 0.0062 0.2500 0.2917 1
P P4 2 0.1899 0.7500 0.4277 1
P P5 2 0.2310 0.2500 0.9109 1
O O6 4 0.1516 0.0259 0.8364 1
O O7 4 0.2441 0.5258 0.3437 1
O O8 2 0.0133 0.2500 0.5468 1
O O9 2 0.1748 0.2500 0.0674 1
O O10 2 0.2825 0.7500 0.5763 1
O O11 2 0.4346 0.2500 0.8978 1
] | 1.292 | 0.0 | 0.3635 | 0.0 |
MP | CaCO3 | data_[Ca10C10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3936]
_cell_length_b [7.6970]
_cell_length_c [12.7417]
_cell_angle_alpha [93.7710]
_cell_angle_beta [98.9208]
_cell_angle_gamma [106.2214]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCO3]
_chemical_formula_sum '[Ca10 C10 O30]'
_cell_volume [590.8520]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0268 0.4818 0.7875 1
Ca Ca1 2 0.0896 0.0713 0.1723 1
Ca Ca2 2 0.2272 0.1201 0.6186 1
Ca Ca3 2 0.3363 0.6497 0.5574 1
Ca Ca4 2 0.4874 0.2489 0.9785 1
C C5 2 0.0581 0.7372 0.0061 1
C C6 2 0.1237 0.3217 0.4010 1
C C7 2 0.2166 0.8391 0.3844 1
C C8 2 0.4500 0.9711 0.7994 1
C C9 2 0.4981 0.5203 0.7893 1
O O10 2 0.0309 0.1772 0.3359 1
O O11 2 0.0420 0.4597 0.3976 1
O O12 2 0.0875 0.8274 0.2924 1
O O13 2 0.0952 0.1884 0.9785 1
O O14 2 0.1360 0.7540 0.9168 1
O O15 2 0.1461 0.6557 0.0777 1
O O16 2 0.1485 0.8820 0.4714 1
O O17 2 0.2970 0.3363 0.4739 1
O O18 2 0.2974 0.4053 0.2122 1
O O19 2 0.3268 0.0808 0.8037 1
O O20 2 0.3511 0.4599 0.7019 1
O O21 2 0.3972 0.7961 0.3925 1
O O22 2 0.4185 0.0363 0.1119 1
O O23 2 0.4224 0.5047 0.8801 1
O O24 2 0.4491 0.8795 0.7118 1
] | 4.925 | 0.024 | 0.6694 | 0.0305 |
MP | LiAgF2 | data_[Li4Ag4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.6989]
_cell_length_b [7.2175]
_cell_length_c [5.5788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiAgF2]
_chemical_formula_sum '[Li4 Ag4 F8]'
_cell_volume [229.4654]
_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 0.0726 0.6271 0.0003 1
Ag Ag1 4 0.0712 0.1344 0.9954 1
F F2 4 0.0390 0.5810 0.3314 1
F F3 4 0.1044 0.1581 0.4253 1
] | 1.702 | 0.051 | 0.4201 | 0.0552 |
MP | V6CuO15 | data_[V12Cu2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3732]
_cell_length_b [7.9270]
_cell_length_c [10.2728]
_cell_angle_alpha [106.6763]
_cell_angle_beta [90.0062]
_cell_angle_gamma [103.4239]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V6CuO15]
_chemical_formula_sum '[V12 Cu2 O30]'
_cell_volume [558.0143]
_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 1 0.0585 0.2252 0.1196 1
V V1 1 0.1424 0.5767 0.4073 1
V V2 1 0.1667 0.6646 0.0912 1
V V3 1 0.3336 0.3298 0.9027 1
V V4 1 0.3556 0.4315 0.5940 1
V V5 1 0.4459 0.7748 0.8824 1
V V6 1 0.5577 0.2291 0.1181 1
V V7 1 0.6419 0.5679 0.4059 1
V V8 1 0.6670 0.6706 0.0969 1
V V9 1 0.8335 0.3347 0.9088 1
V V10 1 0.8559 0.4241 0.5929 1
V V11 1 0.9434 0.7707 0.8796 1
Cu Cu12 1 0.2099 0.0461 0.3679 1
Cu Cu13 1 0.6880 0.9534 0.6321 1
O O14 1 0.0002 0.0005 0.0010 1
O O15 1 0.0648 0.1927 0.2718 1
O O16 1 0.1030 0.3812 0.9581 1
O O17 1 0.1228 0.4905 0.5741 1
O O18 1 0.1293 0.5144 0.2248 1
O O19 1 0.1842 0.7344 0.9148 1
O O20 1 0.1958 0.7976 0.4572 1
O O21 1 0.2095 0.8679 0.2079 1
O O22 1 0.2820 0.1323 0.7915 1
O O23 1 0.2942 0.2066 0.5361 1
O O24 1 0.3163 0.2634 0.0804 1
O O25 1 0.3709 0.4823 0.7787 1
O O26 1 0.3784 0.5131 0.4275 1
O O27 1 0.4157 0.6322 0.0471 1
O O28 1 0.4674 0.8029 0.7282 1
O O29 1 0.5000 0.9996 0.9990 1
O O30 1 0.5436 0.2028 0.2699 1
O O31 1 0.5847 0.3705 0.9525 1
O O32 1 0.6200 0.4859 0.5724 1
O O33 1 0.6287 0.5182 0.2208 1
O O34 1 0.6854 0.7368 0.9194 1
O O35 1 0.6923 0.7928 0.4640 1
O O36 1 0.7213 0.8677 0.2085 1
O O37 1 0.7795 0.1316 0.7917 1
O O38 1 0.7991 0.2033 0.5430 1
O O39 1 0.8166 0.2654 0.0853 1
O O40 1 0.8709 0.4853 0.7759 1
O O41 1 0.8762 0.5105 0.4262 1
O O42 1 0.8963 0.6162 0.0422 1
O O43 1 0.9436 0.8025 0.7304 1
] | 0.304 | 0.035 | 0.1461 | 0.0411 |
MP | Mn3Cr2Te3O16 | data_[Mn6Cr4Te6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.0808]
_cell_length_b [6.0383]
_cell_length_c [9.1526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3Cr2Te3O16]
_chemical_formula_sum '[Mn6 Cr4 Te6 O32]'
_cell_volume [610.5672]
_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 4 0.0877 0.2498 0.2944 1
Mn Mn1 2 0.1681 0.0000 0.7892 1
Cr Cr2 2 0.1521 0.5000 0.0265 1
Cr Cr3 2 0.3258 0.0000 0.4997 1
Te Te4 4 0.4167 0.2497 0.7877 1
Te Te5 2 0.3341 0.5000 0.2875 1
O O6 4 0.0697 0.2529 0.8974 1
O O7 4 0.2463 0.2893 0.1519 1
O O8 4 0.2739 0.2264 0.6594 1
O O9 4 0.4053 0.2510 0.3984 1
O O10 2 0.0315 0.5000 0.1675 1
O O11 2 0.1628 0.0000 0.4036 1
O O12 2 0.1839 0.5000 0.3975 1
O O13 2 0.3426 0.5000 0.8952 1
O O14 2 0.3544 0.0000 0.9084 1
O O15 2 0.4751 0.0000 0.6601 1
O O16 2 0.4841 0.5000 0.6765 1
O O17 2 0.4896 0.5000 0.1939 1
] | 0.224 | 0.14 | 0.1175 | 0.1198 |
MP | ZnGeN2 | data_[Zn4Ge4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5499]
_cell_length_b [6.4492]
_cell_length_c [5.5241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnGeN2]
_chemical_formula_sum '[Zn4 Ge4 N8]'
_cell_volume [197.6683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.3241 0.1328 0.5941 1
Ge Ge1 4 0.1675 0.6373 0.5843 1
N N2 4 0.1781 0.1218 0.9236 1
N N3 4 0.2974 0.6471 0.8990 1
] | 1.523 | 0.069 | 0.3968 | 0.0698 |
MP | V5H18N3O17 | data_[V20H72N12O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.4226]
_cell_length_b [10.4333]
_cell_length_c [16.9145]
_cell_angle_alpha [83.5480]
_cell_angle_beta [86.7190]
_cell_angle_gamma [69.6274]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V5H18N3O17]
_chemical_formula_sum '[V20 H72 N12 O68]'
_cell_volume [1713.0265]
_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 2 0.0213 0.6558 0.3593 1
V V1 2 0.0378 0.6074 0.5497 1
V V2 2 0.1621 0.1674 0.0589 1
V V3 2 0.2016 0.1556 0.5292 1
V V4 2 0.2636 0.4117 0.4379 1
V V5 2 0.2791 0.3610 0.6258 1
V V6 2 0.3119 0.8682 0.0070 1
V V7 2 0.3482 0.9382 0.1819 1
V V8 2 0.4035 0.1207 0.9372 1
V V9 2 0.4408 0.1889 0.1118 1
H H10 2 0.0197 0.0211 0.6555 1
H H11 2 0.0214 0.1165 0.3657 1
H H12 2 0.0331 0.1009 0.9247 1
H H13 2 0.0482 0.7457 0.1282 1
H H14 2 0.0522 0.4508 0.8707 1
H H15 2 0.0570 0.8740 0.7217 1
H H16 2 0.0577 0.5756 0.8016 1
H H17 2 0.0598 0.1175 0.8254 1
H H18 2 0.0979 0.8791 0.1358 1
H H19 2 0.0996 0.6037 0.0289 1
H H20 2 0.1055 0.0233 0.2921 1
H H21 2 0.1106 0.3527 0.2924 1
H H22 2 0.1350 0.7545 0.8491 1
H H23 2 0.1443 0.4131 0.7856 1
H H24 2 0.1696 0.2778 0.2145 1
H H25 2 0.1707 0.4697 0.0869 1
H H26 2 0.2033 0.4827 0.8577 1
H H27 2 0.2204 0.8377 0.8042 1
H H28 2 0.2288 0.0996 0.7283 1
H H29 2 0.2809 0.6925 0.4505 1
H H30 2 0.2851 0.0230 0.8130 1
H H31 2 0.3035 0.6983 0.7078 1
H H32 2 0.3187 0.8304 0.4738 1
H H33 2 0.3327 0.5672 0.2495 1
H H34 2 0.3350 0.5715 0.9340 1
H H35 2 0.3520 0.7794 0.3810 1
H H36 2 0.3692 0.6539 0.1653 1
H H37 2 0.3941 0.4079 0.9474 1
H H38 2 0.4279 0.1354 0.3871 1
H H39 2 0.4284 0.8463 0.6581 1
H H40 2 0.4331 0.0076 0.6294 1
H H41 2 0.4378 0.6403 0.6554 1
H H42 2 0.4480 0.4785 0.1825 1
H H43 2 0.4488 0.6821 0.4575 1
H H44 2 0.4719 0.0891 0.2930 1
H H45 2 0.4855 0.5880 0.2370 1
N N46 2 0.0120 0.0603 0.3207 1
N N47 2 0.0136 0.8515 0.1290 1
N N48 2 0.1173 0.4803 0.8295 1
N N49 2 0.3502 0.7454 0.4410 1
N N50 2 0.4089 0.5706 0.2084 1
N N51 2 0.4902 0.9081 0.6517 1
O O52 2 0.0022 0.2733 0.0590 1
O O53 2 0.0437 0.2166 0.4508 1
O O54 2 0.0625 0.1701 0.6085 1
O O55 2 0.0905 0.4485 0.3770 1
O O56 2 0.0913 0.3015 0.2514 1
O O57 2 0.1008 0.3945 0.5319 1
O O58 2 0.1101 0.5670 0.0853 1
O O59 2 0.1246 0.6788 0.2863 1
O O60 2 0.1301 0.3431 0.6917 1
O O61 2 0.1510 0.6087 0.4541 1
O O62 2 0.1522 0.0175 0.0083 1
O O63 2 0.1692 0.5594 0.6166 1
O O64 2 0.1728 0.7741 0.7965 1
O O65 2 0.1773 0.0661 0.1565 1
O O66 2 0.2156 0.0357 0.7724 1
O O67 2 0.2332 0.2197 0.9504 1
O O68 2 0.2561 0.2761 0.0963 1
O O69 2 0.2640 0.9900 0.5196 1
O O70 2 0.2686 0.7510 0.9693 1
O O71 2 0.2936 0.2271 0.4448 1
O O72 2 0.3089 0.8195 0.1152 1
O O73 2 0.3161 0.1788 0.6024 1
O O74 2 0.3218 0.8750 0.2726 1
O O75 2 0.3496 0.4872 0.9086 1
O O76 2 0.3541 0.7200 0.6606 1
O O77 2 0.3611 0.3986 0.5278 1
O O78 2 0.3685 0.4358 0.3656 1
O O79 2 0.3741 0.9582 0.9062 1
O O80 2 0.3944 0.3548 0.6892 1
O O81 2 0.3948 0.0229 0.0495 1
O O82 2 0.4145 0.0776 0.1998 1
O O83 2 0.4577 0.1697 0.8438 1
O O84 2 0.4809 0.2262 0.9961 1
O O85 2 0.4861 0.3028 0.1516 1
] | 2.131 | 0.082 | 0.4693 | 0.0798 |
MP | MnP2O5 | data_[Mn8P16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6540]
_cell_length_b [7.7926]
_cell_length_c [15.4111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnP2O5]
_chemical_formula_sum '[Mn8 P16 O40]'
_cell_volume [1213.3122]
_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
[
Mn Mn0 4 0.1794 0.2358 0.0453 1
Mn Mn1 4 0.3467 0.1104 0.8172 1
P P2 4 0.0804 0.1636 0.2227 1
P P3 4 0.1358 0.6777 0.1356 1
P P4 4 0.3570 0.7325 0.4563 1
P P5 4 0.4685 0.0467 0.2673 1
O O6 4 0.0111 0.1649 0.4429 1
O O7 4 0.0801 0.1676 0.1248 1
O O8 4 0.1919 0.0323 0.0267 1
O O9 4 0.1975 0.2457 0.8113 1
O O10 4 0.1982 0.5010 0.1669 1
O O11 4 0.2830 0.1314 0.5399 1
O O12 4 0.3085 0.5879 0.3786 1
O O13 4 0.3750 0.2029 0.2387 1
O O14 4 0.4869 0.5329 0.3102 1
O O15 4 0.4949 0.7177 0.5451 1
] | 0.339 | 0.78 | 0.1576 | 0.392 |
MP | NaNdH2S2O9 | data_[Na3Nd3H6S6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.0642]
_cell_length_b [7.0642]
_cell_length_c [12.9776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [NaNdH2S2O9]
_chemical_formula_sum '[Na3 Nd3 H6 S6 O27]'
_cell_volume [560.8558]
_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 0.4731 0.1667 1
Nd Nd1 3 0.0000 0.4384 0.6667 1
H H2 6 0.0443 0.9485 0.0399 1
S S3 6 0.0110 0.4537 0.9101 1
O O4 6 0.1250 0.6181 0.3490 1
O O5 6 0.1278 0.3876 0.4903 1
O O6 6 0.1303 0.6414 0.8379 1
O O7 6 0.1642 0.4101 0.9705 1
O O8 3 0.0000 0.0864 0.6667 1
] | 5.748 | 0.0 | 0.7082 | 0.0 |
MP | LiMo4(P2O11)2 | data_[Li1Mo4P4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4737]
_cell_length_b [7.5744]
_cell_length_c [9.0957]
_cell_angle_alpha [105.7288]
_cell_angle_beta [90.2492]
_cell_angle_gamma [90.5451]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMo4(P2O11)2]
_chemical_formula_sum '[Li1 Mo4 P4 O22]'
_cell_volume [429.2663]
_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 0.0000 0.5000 0.0000 1
Mo Mo1 2 0.2469 0.3907 0.2968 1
Mo Mo2 2 0.2548 0.1685 0.8526 1
P P3 2 0.2474 0.9238 0.1166 1
P P4 2 0.2491 0.5096 0.6746 1
O O5 2 0.0598 0.7920 0.1101 1
O O6 2 0.0630 0.6397 0.6900 1
O O7 2 0.2328 0.3609 0.0922 1
O O8 2 0.2345 0.4176 0.8096 1
O O9 2 0.2412 0.0329 0.6719 1
O O10 2 0.2430 0.0924 0.2510 1
O O11 2 0.2441 0.6244 0.3618 1
O O12 2 0.2504 0.9738 0.9605 1
O O13 2 0.2529 0.3628 0.5214 1
O O14 2 0.4414 0.8031 0.1166 1
O O15 2 0.4453 0.6335 0.7001 1
] | 0.22 | 0.019 | 0.116 | 0.0254 |
MP | LiVBO4 | data_[Li2V2B2O8]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [4.5902]
_cell_length_b [4.5902]
_cell_length_c [7.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiVBO4]
_chemical_formula_sum '[Li2 V2 B2 O8]'
_cell_volume [155.5606]
_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 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
B B2 2 0.0000 0.5000 0.7500 1
O O3 8 0.1639 0.7101 0.8639 1
] | 1.59 | 0.101 | 0.4058 | 0.0936 |
MP | SmAl3(BO3)4 | data_[Sm4Al12B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3037]
_cell_length_b [9.4191]
_cell_length_c [11.1993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SmAl3(BO3)4]
_chemical_formula_sum '[Sm4 Al12 B16 O48]'
_cell_volume [749.7275]
_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
[
Sm Sm0 4 0.0000 0.0361 0.2500 1
Al Al1 8 0.0548 0.2499 0.5282 1
Al Al2 4 0.0000 0.4116 0.7500 1
B B3 8 0.1932 0.3138 0.2222 1
B B4 8 0.2484 0.4715 0.9953 1
O O5 8 0.0606 0.2404 0.1385 1
O O6 8 0.0952 0.0979 0.9365 1
O O7 8 0.0958 0.3979 0.9263 1
O O8 8 0.1590 0.2634 0.7052 1
O O9 8 0.1890 0.4578 0.2415 1
O O10 8 0.2497 0.1196 0.4968 1
] | 5.306 | 0.006 | 0.688 | 0.0101 |
MP | Pt(PbO2)2 | data_[Pt4Pb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.0911]
_cell_length_b [9.2348]
_cell_length_c [6.4448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Pt(PbO2)2]
_chemical_formula_sum '[Pt4 Pb8 O16]'
_cell_volume [481.5535]
_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
[
Pt Pt0 4 0.0000 0.0000 0.2509 1
Pb Pb1 4 0.1094 0.3251 0.0000 1
Pb Pb2 4 0.1417 0.6561 0.5000 1
O O3 8 0.1666 0.1662 0.2505 1
O O4 4 0.1065 0.8961 0.0000 1
O O5 4 0.1253 0.9120 0.5000 1
] | 0.524 | 0.0 | 0.2114 | 0.0 |
MP | TlH(CO2)2 | data_[Tl4H4C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4496]
_cell_length_b [6.6406]
_cell_length_c [6.4977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlH(CO2)2]
_chemical_formula_sum '[Tl4 H4 C8 O16]'
_cell_volume [449.0635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1919 0.5450 0.4371 1
H H1 4 0.3015 0.0692 0.4437 1
C C2 4 0.0568 0.0457 0.4448 1
C C3 4 0.4908 0.0840 0.4170 1
O O4 4 0.0314 0.1682 0.2985 1
O O5 4 0.1691 0.5138 0.0137 1
O O6 4 0.3711 0.1441 0.3703 1
O O7 4 0.4179 0.6548 0.1640 1
] | 2.841 | 0.046 | 0.5354 | 0.0509 |
MP | Cs4IrO4 | data_[Cs8Ir2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5783]
_cell_length_b [6.8175]
_cell_length_c [6.7844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs4IrO4]
_chemical_formula_sum '[Cs8 Ir2 O8]'
_cell_volume [462.7825]
_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
[
Cs Cs0 4 0.1150 0.5000 0.8421 1
Cs Cs1 4 0.1906 0.0000 0.5910 1
Ir Ir2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1060 0.2014 0.1828 1
] | 0.365 | 0.0 | 0.1659 | 0.0 |
MP | LiAlSiO4 | data_[Li18Al18Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.6522]
_cell_length_b [13.6522]
_cell_length_c [9.1015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiAlSiO4]
_chemical_formula_sum '[Li18 Al18 Si18 O72]'
_cell_volume [1469.0800]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0161 0.8099 0.7508 1
Li Li1 9 0.1435 0.4569 0.9143 1
Al Al2 9 0.0182 0.8036 0.0825 1
Al Al3 9 0.1357 0.4592 0.2491 1
Si Si4 9 0.0094 0.8018 0.4168 1
Si Si5 9 0.1370 0.4538 0.5831 1
O O6 9 0.0124 0.6707 0.0824 1
O O7 9 0.0129 0.3371 0.5836 1
O O8 9 0.0651 0.8661 0.2595 1
O O9 9 0.0854 0.8760 0.5568 1
O O10 9 0.1043 0.8883 0.9367 1
O O11 9 0.1992 0.0651 0.7559 1
O O12 9 0.2148 0.4517 0.7199 1
O O13 9 0.2150 0.4514 0.1014 1
] | 5.249 | 0.0 | 0.6853 | 0.0 |
MP | K2CuSb | data_[K8Cu4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.6061]
_cell_length_b [7.9635]
_cell_length_c [6.2584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2CuSb]
_chemical_formula_sum '[K8 Cu4 Sb4]'
_cell_volume [528.6000]
_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 0.1695 0.1547 0.7500 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
Sb Sb2 4 0.0000 0.2506 0.2500 1
] | 1.11 | 0.015 | 0.3342 | 0.021 |
MP | CaNb2(P2O7)3 | data_[Ca4Nb8P24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4890]
_cell_length_b [10.7761]
_cell_length_c [12.6115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaNb2(P2O7)3]
_chemical_formula_sum '[Ca4 Nb8 P24 O84]'
_cell_volume [1822.7666]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2247 0.0000 0.1374 1
Nb Nb1 4 0.0000 0.2450 0.5000 1
Nb Nb2 4 0.2145 0.5000 0.1791 1
P P3 8 0.0597 0.2624 0.1027 1
P P4 8 0.1101 0.2402 0.7664 1
P P5 4 0.1405 0.0000 0.4100 1
P P6 4 0.1567 0.5000 0.4570 1
O O7 8 0.0243 0.1957 0.8377 1
O O8 8 0.0565 0.2401 0.6502 1
O O9 8 0.0951 0.3821 0.4733 1
O O10 8 0.0989 0.1156 0.4649 1
O O11 8 0.1020 0.3690 0.1735 1
O O12 8 0.1295 0.1670 0.0704 1
O O13 8 0.1517 0.3632 0.7993 1
O O14 8 0.1835 0.1316 0.7759 1
O O15 4 0.0000 0.3286 0.0000 1
O O16 4 0.1279 0.0000 0.2915 1
O O17 4 0.2011 0.5000 0.3539 1
O O18 4 0.2260 0.5000 0.0415 1
O O19 4 0.2409 0.5000 0.5561 1
] | 2.376 | 0.0 | 0.4939 | 0.0 |
MP | Ba(CdP)2 | data_[Ba1Cd2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4620]
_cell_length_b [4.4620]
_cell_length_c [7.6331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba(CdP)2]
_chemical_formula_sum '[Ba1 Cd2 P2]'
_cell_volume [131.6104]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.3333 0.6667 0.6309 1
P P2 2 0.3333 0.6667 0.2665 1
] | 0.684 | 0.0 | 0.2506 | 0.0 |
MP | LiCu(PO3)2 | data_[Li2Cu2P4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9786]
_cell_length_b [7.8058]
_cell_length_c [8.9302]
_cell_angle_alpha [65.4391]
_cell_angle_beta [89.6339]
_cell_angle_gamma [89.2706]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCu(PO3)2]
_chemical_formula_sum '[Li2 Cu2 P4 O12]'
_cell_volume [315.6221]
_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 0.1418 0.0949 0.7205 1
Li Li1 1 0.6421 0.8633 0.3072 1
Cu Cu2 1 0.1364 0.0578 0.3725 1
Cu Cu3 1 0.6471 0.0892 0.9087 1
P P4 1 0.1397 0.8980 0.1049 1
P P5 1 0.1834 0.5045 0.0914 1
P P6 1 0.6309 0.9426 0.6172 1
P P7 1 0.6817 0.5207 0.8751 1
O O8 1 0.0997 0.3422 0.2419 1
O O9 1 0.2419 0.0425 0.9398 1
O O10 1 0.2428 0.6889 0.1076 1
O O11 1 0.2788 0.8952 0.2568 1
O O12 1 0.3439 0.0163 0.5844 1
O O13 1 0.4678 0.4580 0.0258 1
O O14 1 0.5789 0.7143 0.7542 1
O O15 1 0.7079 0.3741 0.8117 1
O O16 1 0.7718 0.9241 0.4737 1
O O17 1 0.7927 0.0271 0.7128 1
O O18 1 0.8345 0.8896 0.1178 1
O O19 1 0.9675 0.5575 0.9435 1
] | 1.014 | 0.112 | 0.3174 | 0.1012 |
MP | In2AgS3Cl | data_[In12Ag6S18Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8768]
_cell_length_b [7.8768]
_cell_length_c [18.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [In2AgS3Cl]
_chemical_formula_sum '[In12 Ag6 S18 Cl6]'
_cell_volume [1012.0844]
_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
[
In In0 9 0.0000 0.5000 0.0000 1
In In1 3 -0.0000 -0.0000 0.5000 1
Ag Ag2 6 0.0000 0.0000 0.0857 1
S S3 18 0.0319 0.5160 0.2573 1
Cl Cl4 6 0.0000 0.0000 0.2465 1
] | 1.088 | 0.0 | 0.3304 | 0.0 |
MP | TlZnAsO4 | data_[Tl4Zn4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.1108]
_cell_length_b [5.7352]
_cell_length_c [9.1739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlZnAsO4]
_chemical_formula_sum '[Tl4 Zn4 As4 O16]'
_cell_volume [479.2797]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0033 0.4819 0.8160 1
Tl Tl1 2 0.4978 0.5181 0.6808 1
Zn Zn2 2 0.1775 0.0011 0.5979 1
Zn Zn3 2 0.3274 0.4677 0.0753 1
As As4 2 0.1889 0.4993 0.4015 1
As As5 2 0.3090 0.9690 0.9345 1
O O6 2 0.0192 0.4622 0.3179 1
O O7 2 0.2058 0.3417 0.5616 1
O O8 2 0.2120 0.7474 0.0174 1
O O9 2 0.2136 0.2238 0.9652 1
O O10 2 0.2231 0.7919 0.4335 1
O O11 2 0.3217 0.3991 0.2848 1
O O12 2 0.3257 0.9125 0.7510 1
O O13 2 0.4792 0.9927 0.0195 1
] | 3.147 | 0.0 | 0.5596 | 0.0 |
MP | Rb2CuCl4 | data_[Rb8Cu4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.8822]
_cell_length_b [7.1869]
_cell_length_c [7.1926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Rb2CuCl4]
_chemical_formula_sum '[Rb8 Cu4 Cl16]'
_cell_volume [820.9955]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1393 0.0000 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.0000 0.2266 0.2252 1
Cl Cl3 8 0.1503 0.0000 0.0000 1
] | 0.063 | 0.008 | 0.0451 | 0.0128 |
MP | Ca5(AgN2)2 | data_[Ca20Ag8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [7.9893]
_cell_length_b [7.9893]
_cell_length_c [13.3938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Ca5(AgN2)2]
_chemical_formula_sum '[Ca20 Ag8 N16]'
_cell_volume [854.9133]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1173 0.1724 0.5834 1
Ca Ca1 4 0.0000 0.5000 0.3719 1
Ag Ag2 8 0.1550 0.1550 0.2500 1
N N3 16 0.1123 0.1994 0.4043 1
] | 0.542 | 0.044 | 0.2161 | 0.0492 |
MP | Rb3Nd(Cl3O)2 | data_[Rb18Nd6Cl36O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.2825]
_cell_length_b [12.2825]
_cell_length_c [16.8234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Rb3Nd(Cl3O)2]
_chemical_formula_sum '[Rb18 Nd6 Cl36 O12]'
_cell_volume [2197.9543]
_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
[
Rb Rb0 12 0.0657 0.6203 0.6158 1
Rb Rb1 4 0.3333 0.6667 0.3927 1
Rb Rb2 2 0.0000 0.0000 0.0000 1
Nd Nd3 6 0.0346 0.8056 0.2500 1
Cl Cl4 12 0.0280 0.8520 0.6521 1
Cl Cl5 12 0.1277 0.4233 0.5305 1
Cl Cl6 6 0.1346 0.4611 0.7500 1
Cl Cl7 6 0.1787 0.4512 0.2500 1
O O8 12 0.0268 0.6641 0.1430 1
] | 1.251 | 0.653 | 0.3572 | 0.3512 |
MP | Na4Si4H18O19 | data_[Na16Si16H72O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9664]
_cell_length_b [12.5181]
_cell_length_c [14.9830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4Si4H18O19]
_chemical_formula_sum '[Na16 Si16 H72 O76]'
_cell_volume [1810.9919]
_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 0.0424 0.6240 0.0658 1
Na Na1 4 0.2358 0.1407 0.9428 1
Na Na2 4 0.3080 0.6056 0.5720 1
Na Na3 4 0.4804 0.6226 0.0517 1
Si Si4 4 0.1001 0.6689 0.7394 1
Si Si5 4 0.1449 0.1806 0.2627 1
Si Si6 4 0.3409 0.6711 0.2349 1
Si Si7 4 0.4064 0.1783 0.7676 1
H H8 4 0.0028 0.0881 0.6203 1
H H9 4 0.0292 0.6471 0.5458 1
H H10 4 0.0447 0.1780 0.0586 1
H H11 4 0.0872 0.5730 0.3800 1
H H12 4 0.1054 0.5074 0.6627 1
H H13 4 0.1408 0.0214 0.3413 1
H H14 4 0.1635 0.0861 0.6214 1
H H15 4 0.2441 0.5721 0.3781 1
H H16 4 0.2560 0.1450 0.4582 1
H H17 4 0.2561 0.7132 0.9295 1
H H18 4 0.2646 0.1037 0.1294 1
H H19 4 0.3225 0.5681 0.8693 1
H H20 4 0.3381 0.1689 0.5618 1
H H21 4 0.3386 0.5069 0.1630 1
H H22 4 0.3689 0.7025 0.4245 1
H H23 4 0.4065 0.0189 0.8440 1
H H24 4 0.4251 0.1024 0.1258 1
H H25 4 0.4816 0.5750 0.8670 1
O O26 4 0.0254 0.2032 0.9933 1
O O27 4 0.0636 0.2091 0.7812 1
O O28 4 0.0713 0.0609 0.5873 1
O O29 4 0.0895 0.1211 0.1653 1
O O30 4 0.1169 0.5876 0.6548 1
O O31 4 0.1344 0.1011 0.3501 1
O O32 4 0.1495 0.6139 0.8394 1
O O33 4 0.1779 0.5406 0.4102 1
O O34 4 0.1840 0.7222 0.2226 1
O O35 4 0.3081 0.2188 0.2786 1
O O36 4 0.3248 0.5868 0.1480 1
O O37 4 0.3286 0.1903 0.4961 1
O O38 4 0.3299 0.0771 0.0947 1
O O39 4 0.3315 0.7448 0.4696 1
O O40 4 0.3600 0.1166 0.6706 1
O O41 4 0.3979 0.6178 0.3349 1
O O42 4 0.4141 0.0979 0.8572 1
O O43 4 0.4163 0.5391 0.8974 1
O O44 4 0.4347 0.7282 0.7114 1
] | 4.85 | 0.013 | 0.6655 | 0.0188 |
MP | TmBiTe3 | data_[Tm3Bi3Te9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3843]
_cell_length_b [4.3843]
_cell_length_c [32.0251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TmBiTe3]
_chemical_formula_sum '[Tm3 Bi3 Te9]'
_cell_volume [533.1213]
_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
[
Tm Tm0 3 0.0000 0.0000 0.3974 1
Bi Bi1 3 0.0000 0.0000 0.6024 1
Te Te2 3 0.0000 0.0000 0.0044 1
Te Te3 3 0.0000 0.0000 0.2156 1
Te Te4 3 0.0000 0.0000 0.7802 1
] | 1.115 | 0.024 | 0.335 | 0.0305 |
MP | Na3Mn2BO6 | data_[Na3Mn2B1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.9411]
_cell_length_b [5.5598]
_cell_length_c [9.3072]
_cell_angle_alpha [87.5911]
_cell_angle_beta [83.3921]
_cell_angle_gamma [74.9188]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Mn2BO6]
_chemical_formula_sum '[Na3 Mn2 B1 O6]'
_cell_volume [145.9631]
_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 0.1311 0.4715 0.1762 1
Na Na1 1 0.5000 0.5000 0.5000 1
Mn Mn2 2 0.1787 0.0365 0.6488 1
B B3 1 0.0000 0.0000 0.0000 1
O O4 2 0.1901 0.1878 0.4052 1
O O5 2 0.1994 0.7939 0.9391 1
O O6 2 0.4488 0.7522 0.2890 1
] | 1.965 | 0.099 | 0.4513 | 0.0922 |
MP | K4W2Cl10O | data_[K8W4Cl20O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.3507]
_cell_length_b [7.3507]
_cell_length_c [18.0336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K4W2Cl10O]
_chemical_formula_sum '[K8 W4 Cl20 O2]'
_cell_volume [974.4073]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.0000 1
K K1 4 0.0000 0.5000 0.2500 1
W W2 4 0.0000 0.0000 0.1066 1
Cl Cl3 16 0.2375 0.2375 0.1120 1
Cl Cl4 4 0.0000 0.0000 0.2421 1
O O5 2 0.0000 0.0000 0.0000 1
] | 1.184 | 0.011 | 0.3465 | 0.0164 |
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