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 | La3MoO7 | data_[La12Mo4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.7252]
_cell_length_b [7.8091]
_cell_length_c [11.1245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [La3MoO7]
_chemical_formula_sum '[La12 Mo4 O28]'
_cell_volume [671.1011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0284 0.5082 0.2462 1
La La1 4 0.1972 0.7532 0.5187 1
La La2 4 0.2064 0.7468 0.9673 1
Mo Mo3 4 0.0011 0.0001 0.7494 1
O O4 4 0.0090 0.2601 0.3810 1
O O5 4 0.0357 0.2475 0.1172 1
O O6 4 0.0784 0.7539 0.7430 1
O O7 4 0.1332 0.0482 0.6092 1
O O8 4 0.1763 0.4653 0.6259 1
O O9 4 0.1935 0.0306 0.8699 1
O O10 4 0.2121 0.4659 0.8702 1
] | 0.024 | 0.0 | 0.0212 | 0.0 |
MP | Ti3CrSn2(PO4)6 | data_[Ti9Cr3Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6341]
_cell_length_b [8.6341]
_cell_length_c [22.5248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3CrSn2(PO4)6]
_chemical_formula_sum '[Ti9 Cr3 Sn6 P18 O72]'
_cell_volume [1454.2180]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1470 1
Ti Ti1 3 0.0000 0.0000 0.3512 1
Ti Ti2 3 0.0000 0.0000 0.6489 1
Cr Cr3 3 0.0000 0.0000 0.8531 1
Sn Sn4 3 0.0000 0.0000 0.4986 1
Sn Sn5 3 0.0000 0.0000 0.9971 1
P P6 9 0.0451 0.6669 0.9162 1
P P7 9 0.0474 0.3800 0.4178 1
O O8 9 0.0179 0.8193 0.1930 1
O O9 9 0.0180 0.1966 0.6937 1
O O10 9 0.0249 0.1902 0.4115 1
O O11 9 0.0266 0.8360 0.9130 1
O O12 9 0.1524 0.6834 0.9730 1
O O13 9 0.1536 0.4636 0.4741 1
O O14 9 0.1678 0.4748 0.7545 1
O O15 9 0.1694 0.6934 0.2545 1
] | 0.029 | 0.002 | 0.0246 | 0.0042 |
MP | ZnSiIr2 | data_[Zn2Si2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4999]
_cell_length_b [10.2183]
_cell_length_c [14.7183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZnSiIr2]
_chemical_formula_sum '[Zn2 Si2 Ir4]'
_cell_volume [1428.7485]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.5000 1
Si Si1 2 0.0000 0.0000 0.0000 1
Ir Ir2 4 0.2271 0.0000 0.0000 1
] | 0.212 | 2.765 | 0.1129 | 0.763 |
MP | Fe3Pb4BrO8 | data_[Fe3Pb4Br1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9851]
_cell_length_b [3.9851]
_cell_length_c [15.6832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Fe3Pb4BrO8]
_chemical_formula_sum '[Fe3 Pb4 Br1 O8]'
_cell_volume [249.0647]
_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
[
Fe Fe0 2 0.0000 0.0000 0.2560 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.5000 0.5000 0.1156 1
Pb Pb3 2 0.5000 0.5000 0.3779 1
Br Br4 1 0.0000 0.0000 0.5000 1
O O5 4 0.0000 0.5000 0.2888 1
O O6 2 0.0000 0.0000 0.1353 1
O O7 2 0.0000 0.5000 0.0000 1
] | 1.233 | 0.069 | 0.3543 | 0.0698 |
MP | BaSm2NiO5 | data_[Ba2Sm4Ni2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8395]
_cell_length_b [5.9214]
_cell_length_c [11.6838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaSm2NiO5]
_chemical_formula_sum '[Ba2 Sm4 Ni2 O10]'
_cell_volume [265.6317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.0000 1
Sm Sm1 4 0.0000 0.0000 0.2027 1
Ni Ni2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0000 0.2589 0.3532 1
O O4 2 0.0000 0.0000 0.0000 1
] | 2.239 | 0.019 | 0.4804 | 0.0254 |
MP | KSbSe2 | data_[K4Sb4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.6599]
_cell_length_b [6.5955]
_cell_length_c [13.5346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KSbSe2]
_chemical_formula_sum '[K4 Sb4 Se8]'
_cell_volume [549.7898]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1359 0.2621 0.1203 1
Sb Sb1 4 0.4186 0.2020 0.8789 1
Se Se2 4 0.2126 0.2292 0.6449 1
Se Se3 4 0.3712 0.1896 0.3858 1
] | 1.13 | 0.0 | 0.3376 | 0.0 |
MP | Cs2Pd3Se4 | data_[Cs8Pd12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.6574]
_cell_length_b [11.2893]
_cell_length_c [14.8957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Cs2Pd3Se4]
_chemical_formula_sum '[Cs8 Pd12 Se16]'
_cell_volume [1119.5230]
_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 0.0000 0.0000 0.1519 1
Pd Pd1 8 0.2500 0.2500 0.0000 1
Pd Pd2 4 0.0000 0.0000 0.5000 1
Se Se3 16 0.0000 0.1680 0.3916 1
] | 0.987 | 0.0 | 0.3125 | 0.0 |
MP | Te3Pd5 | data_[Te24Pd40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.9491]
_cell_length_b [11.9491]
_cell_length_c [11.9491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Te3Pd5]
_chemical_formula_sum '[Te24 Pd40]'
_cell_volume [1706.0932]
_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
[
Te Te0 16 0.1250 0.1250 0.6250 1
Te Te1 8 0.0000 0.0000 0.0000 1
Pd Pd2 32 0.1245 0.1245 0.8755 1
Pd Pd3 8 0.0000 0.0000 0.5000 1
] | 0.018 | 0.558 | 0.0168 | 0.3177 |
MP | SrAs | data_[Sr6As6]
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
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.3633]
_cell_length_b [8.3633]
_cell_length_c [6.2244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [SrAs]
_chemical_formula_sum '[Sr6 As6]'
_cell_volume [377.0371]
_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
[
Sr Sr0 3 0.0000 0.3132 0.0000 1
Sr Sr1 3 0.0000 0.6475 0.5000 1
As As2 4 0.3333 0.6667 0.2091 1
As As3 2 0.0000 0.0000 0.2961 1
] | 0.018 | 0.0 | 0.0168 | 0.0 |
MP | HoCl3 | data_[Ho2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.9220]
_cell_length_b [9.9220]
_cell_length_c [3.5865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HoCl3]
_chemical_formula_sum '[Ho2 Cl6]'
_cell_volume [305.7733]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.3333 0.6667 0.7500 1
Cl Cl1 6 0.2192 0.4383 0.2500 1
] | 3.701 | 0.0 | 0.5987 | 0.0 |
MP | Ba6Tm2Al4O15 | data_[Ba12Tm4Al8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9143]
_cell_length_b [5.9293]
_cell_length_c [18.4393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Tm2Al4O15]
_chemical_formula_sum '[Ba12 Tm4 Al8 O30]'
_cell_volume [864.9690]
_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 4 0.0290 0.2536 0.0891 1
Ba Ba1 4 0.4986 0.2431 0.0809 1
Ba Ba2 2 0.0000 0.2788 0.7500 1
Ba Ba3 2 0.5000 0.3276 0.7500 1
Tm Tm4 4 0.2488 0.2562 0.9102 1
Al Al5 4 0.2209 0.2273 0.2683 1
Al Al6 4 0.2472 0.2473 0.5553 1
O O7 4 0.0529 0.2428 0.6043 1
O O8 4 0.2371 0.4923 0.4982 1
O O9 4 0.2382 0.0031 0.4963 1
O O10 4 0.2473 0.4514 0.3334 1
O O11 4 0.2674 0.0323 0.8125 1
O O12 4 0.3086 0.3132 0.1867 1
O O13 4 0.4611 0.2462 0.5916 1
O O14 2 0.0000 0.2109 0.2500 1
] | 3.888 | 0.0 | 0.6108 | 0.0 |
MP | Rb7NaSi8 | data_[Rb28Na4Si32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.1655]
_cell_length_b [13.1655]
_cell_length_c [13.1655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Rb7NaSi8]
_chemical_formula_sum '[Rb28 Na4 Si32]'
_cell_volume [2281.9605]
_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 24 0.0429 0.7261 0.6857 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Na Na2 4 0.0000 0.0000 0.0000 1
Si Si3 24 0.0616 0.2020 0.0775 1
Si Si4 8 0.1991 0.1991 0.1991 1
] | 1.694 | 0.0 | 0.4191 | 0.0 |
MP | Dy2TeO2 | data_[Dy4Te2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9343]
_cell_length_b [3.9343]
_cell_length_c [12.5239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Dy2TeO2]
_chemical_formula_sum '[Dy4 Te2 O4]'
_cell_volume [193.8539]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.3373 1
Te Te1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
] | 0.803 | 0.0 | 0.2766 | 0.0 |
MP | Zn(FeO2)2 | data_[Zn30Fe60O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0471]
_cell_length_b [6.0471]
_cell_length_c [73.9157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Zn(FeO2)2]
_chemical_formula_sum '[Zn30 Fe60 O120]'
_cell_volume [2340.7871]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.1501 1
Zn Zn1 3 0.0000 0.0000 0.1997 1
Zn Zn2 3 0.0000 0.0000 0.4001 1
Zn Zn3 3 0.0000 0.0000 0.5498 1
Zn Zn4 3 0.0000 0.0000 0.5999 1
Zn Zn5 3 0.0000 0.0000 0.6748 1
Zn Zn6 3 0.0000 0.0000 0.7501 1
Zn Zn7 3 0.0000 0.0000 0.7997 1
Zn Zn8 3 0.0000 0.0000 0.9503 1
Zn Zn9 3 0.0000 0.0000 0.9997 1
Fe Fe10 9 0.1668 0.3336 0.1083 1
Fe Fe11 9 0.1668 0.3337 0.9083 1
Fe Fe12 9 0.1670 0.3340 0.5082 1
Fe Fe13 9 0.1674 0.3348 0.7085 1
Fe Fe14 9 0.1686 0.3373 0.3085 1
Fe Fe15 3 0.0000 0.0000 0.0751 1
Fe Fe16 3 0.0000 0.0000 0.2752 1
Fe Fe17 3 0.0000 0.0000 0.3506 1
Fe Fe18 3 0.0000 0.0000 0.4751 1
Fe Fe19 3 0.0000 0.0000 0.8749 1
O O20 9 0.0218 0.5109 0.3238 1
O O21 9 0.0277 0.5139 0.5240 1
O O22 9 0.0279 0.5140 0.9242 1
O O23 9 0.0279 0.5140 0.1241 1
O O24 9 0.0281 0.5140 0.7243 1
O O25 9 0.1727 0.3455 0.3599 1
O O26 9 0.1803 0.3607 0.7591 1
O O27 9 0.1805 0.3609 0.1590 1
O O28 9 0.1808 0.3616 0.5588 1
O O29 9 0.1816 0.3633 0.9591 1
O O30 3 0.0000 0.0000 0.0273 1
O O31 3 0.0000 0.0000 0.1229 1
O O32 3 0.0000 0.0000 0.2268 1
O O33 3 0.0000 0.0000 0.3244 1
O O34 3 0.0000 0.0000 0.4270 1
O O35 3 0.0000 0.0000 0.5227 1
O O36 3 0.0000 0.0000 0.6270 1
O O37 3 0.0000 0.0000 0.7227 1
O O38 3 0.0000 0.0000 0.8267 1
O O39 3 0.0000 0.0000 0.9229 1
] | 1.522 | 0.016 | 0.3967 | 0.0221 |
MP | KCr(SO4)2 | data_[K1Cr1S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [5.0752]
_cell_length_b [5.0752]
_cell_length_c [7.9876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [KCr(SO4)2]
_chemical_formula_sum '[K1 Cr1 S2 O8]'
_cell_volume [178.1770]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.0000 0.0000 0.5000 1
S S2 2 0.3333 0.6667 0.2808 1
O O3 6 0.1298 0.7795 0.3418 1
O O4 2 0.3333 0.6667 0.0984 1
] | 2.763 | 0.036 | 0.5288 | 0.042 |
MP | LiMn3(FeO4)2 | data_[Li3Mn9Fe6O24]
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 [R3m]
_cell_length_a [6.0621]
_cell_length_b [6.0621]
_cell_length_c [14.6223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiMn3(FeO4)2]
_chemical_formula_sum '[Li3 Mn9 Fe6 O24]'
_cell_volume [465.3570]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.8769 1
Mn Mn1 9 0.1723 0.3447 0.3337 1
Fe Fe2 3 0.0000 0.0000 0.1212 1
Fe Fe3 3 0.0000 0.0000 0.5026 1
O O4 9 0.0375 0.5188 0.2566 1
O O5 9 0.1790 0.3580 0.0774 1
O O6 3 0.0000 0.0000 0.2469 1
O O7 3 0.0000 0.0000 0.7490 1
] | 0.069 | 0.104 | 0.0484 | 0.0957 |
MP | B17F27 | data_[B34F54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4178]
_cell_length_b [13.3791]
_cell_length_c [13.7700]
_cell_angle_alpha [69.5654]
_cell_angle_beta [79.5794]
_cell_angle_gamma [81.1621]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B17F27]
_chemical_formula_sum '[B34 F54]'
_cell_volume [1253.3709]
_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
[
B B0 2 0.0452 0.3089 0.2413 1
B B1 2 0.1061 0.3282 0.5120 1
B B2 2 0.1129 0.1585 0.1949 1
B B3 2 0.1623 0.1299 0.0322 1
B B4 2 0.1807 0.3685 0.0252 1
B B5 2 0.2175 0.1179 0.5276 1
B B6 2 0.2284 0.2780 0.1559 1
B B7 2 0.2485 0.2192 0.5723 1
B B8 2 0.2570 0.5857 0.2385 1
B B9 2 0.2750 0.2078 0.0751 1
B B10 2 0.2817 0.3464 0.6923 1
B B11 2 0.2824 0.1060 0.6937 1
B B12 2 0.3647 0.2350 0.6566 1
B B13 2 0.4249 0.3034 0.1895 1
B B14 2 0.4833 0.7345 0.4691 1
B B15 2 0.4901 0.8377 0.2528 1
B B16 2 0.4981 0.8023 0.9777 1
F F17 2 0.0152 0.3832 0.9962 1
F F18 2 0.0364 0.2615 0.3452 1
F F19 2 0.0490 0.1770 0.9614 1
F F20 2 0.0609 0.0723 0.5546 1
F F21 2 0.0706 0.8366 0.8095 1
F F22 2 0.0726 0.6662 0.4507 1
F F23 2 0.0796 0.6089 0.7920 1
F F24 2 0.1104 0.6564 0.2356 1
F F25 2 0.1289 0.0891 0.7636 1
F F26 2 0.1623 0.4088 0.4270 1
F F27 2 0.1856 0.0723 0.2665 1
F F28 2 0.2009 0.0241 0.0612 1
F F29 2 0.2292 0.4402 0.6229 1
F F30 2 0.2601 0.3427 0.7920 1
F F31 2 0.2701 0.5147 0.1891 1
F F32 2 0.3001 0.4392 0.9732 1
F F33 2 0.3089 0.8427 0.2813 1
F F34 2 0.3450 0.0927 0.4566 1
F F35 2 0.3668 0.8093 0.4954 1
F F36 2 0.3872 0.8860 0.9293 1
F F37 2 0.3902 0.5847 0.2917 1
F F38 2 0.3967 0.0176 0.6881 1
F F39 2 0.4247 0.7312 0.0659 1
F F40 2 0.4265 0.6678 0.8809 1
F F41 2 0.4414 0.2902 0.2884 1
F F42 2 0.4505 0.1243 0.8500 1
F F43 2 0.4605 0.6325 0.5208 1
] | 2.588 | 0.161 | 0.5136 | 0.133 |
MP | LiH2SO4 | data_[Li8H16S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pnma]
_cell_length_a [6.1353]
_cell_length_b [10.5953]
_cell_length_c [10.1937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiH2SO4]
_chemical_formula_sum '[Li8 H16 S8 O32]'
_cell_volume [662.6465]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0594 0.0734 0.8355 1
H H1 8 0.2029 0.1072 0.2488 1
H H2 8 0.2085 0.5484 0.6192 1
S S3 4 0.0335 0.7500 0.4088 1
S S4 4 0.2393 0.7500 0.9661 1
O O5 8 0.1229 0.6332 0.9969 1
O O6 8 0.1468 0.6328 0.4444 1
O O7 8 0.2341 0.0252 0.2059 1
O O8 4 0.0447 0.2500 0.7285 1
O O9 4 0.1659 0.2500 0.3325 1
] | 5.222 | 0.049 | 0.684 | 0.0535 |
MP | Sr3DyRhO6 | data_[Sr18Dy6Rh6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8818]
_cell_length_b [9.8818]
_cell_length_c [11.4279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3DyRhO6]
_chemical_formula_sum '[Sr18 Dy6 Rh6 O36]'
_cell_volume [966.4253]
_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
[
Sr Sr0 18 0.0000 0.3687 0.7500 1
Dy Dy1 6 0.0000 0.0000 0.2500 1
Rh Rh2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0225 0.8434 0.3870 1
] | 2.134 | 0.0 | 0.4696 | 0.0 |
MP | CrHC7NO5F2 | data_[Cr2H2C14N2O10F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0027]
_cell_length_b [8.7626]
_cell_length_c [10.1379]
_cell_angle_alpha [92.8584]
_cell_angle_beta [109.7187]
_cell_angle_gamma [99.1522]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrHC7NO5F2]
_chemical_formula_sum '[Cr2 H2 C14 N2 O10 F4]'
_cell_volume [574.5487]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.3915 0.8212 0.2218 1
H H1 2 0.0851 0.6954 0.6740 1
C C2 2 0.2029 0.8728 0.3085 1
C C3 2 0.2101 0.8578 0.0422 1
C C4 2 0.2422 0.6858 0.6796 1
C C5 2 0.2481 0.6124 0.1912 1
C C6 2 0.4260 0.2373 0.8684 1
C C7 2 0.4278 0.2263 0.6028 1
C C8 2 0.4616 0.9626 0.7385 1
N N9 2 0.3754 0.8308 0.7125 1
O O10 2 0.0858 0.8998 0.3605 1
O O11 2 0.1016 0.8768 0.9316 1
O O12 2 0.1583 0.4861 0.1766 1
O O13 2 0.3170 0.2730 0.9236 1
O O14 2 0.3189 0.2583 0.4976 1
F F15 2 0.2335 0.6170 0.5518 1
F F16 2 0.3195 0.5896 0.7798 1
] | 3.566 | 0.544 | 0.5897 | 0.3125 |
MP | Li3CrSi2O7 | data_[Li18Cr6Si12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.5831]
_cell_length_b [8.5831]
_cell_length_c [12.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Li3CrSi2O7]
_chemical_formula_sum '[Li18 Cr6 Si12 O42]'
_cell_volume [828.2639]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0234 0.6905 0.5660 1
Li Li1 6 0.0247 0.6911 0.8972 1
Li Li2 2 0.0000 0.0000 0.4671 1
Li Li3 2 0.3333 0.6667 0.2165 1
Li Li4 2 0.3333 0.6667 0.7335 1
Cr Cr5 2 0.0000 0.0000 0.2314 1
Cr Cr6 2 0.3333 0.6667 0.5098 1
Cr Cr7 2 0.3333 0.6667 0.9555 1
Si Si8 6 0.0234 0.6736 0.1197 1
Si Si9 6 0.0269 0.6744 0.3458 1
O O10 6 0.0681 0.2014 0.8427 1
O O11 6 0.0735 0.2045 0.6253 1
O O12 6 0.1204 0.5385 0.8604 1
O O13 6 0.1207 0.5396 0.6050 1
O O14 6 0.1273 0.6920 0.2324 1
O O15 6 0.1878 0.7566 0.0353 1
O O16 6 0.1894 0.7583 0.4309 1
] | 2.719 | 0.044 | 0.5251 | 0.0492 |
MP | SiH6(NF2)2 | data_[Si2H12N4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1186]
_cell_length_b [7.2194]
_cell_length_c [6.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH6(NF2)2]
_chemical_formula_sum '[Si2 H12 N4 F8]'
_cell_volume [254.7862]
_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
[
Si Si0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1787 0.0687 0.3299 1
H H2 4 0.1995 0.6589 0.7897 1
H H3 4 0.4151 0.5137 0.6966 1
N N4 4 0.2211 0.5303 0.7281 1
F F5 4 0.1091 0.2222 0.9834 1
F F6 4 0.2479 0.5751 0.3582 1
] | 6.697 | 0.0 | 0.747 | 0.0 |
MP | Cs4SiTe4 | data_[Cs32Si8Te32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [15.3721]
_cell_length_b [15.3721]
_cell_length_c [15.3721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Cs4SiTe4]
_chemical_formula_sum '[Cs32 Si8 Te32]'
_cell_volume [3632.4610]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 24 0.0878 0.3505 0.8673 1
Cs Cs1 8 0.1499 0.1499 0.1499 1
Si Si2 6 0.0000 0.2500 0.5000 1
Si Si3 2 0.0000 0.0000 0.0000 1
Te Te4 24 0.0921 0.3406 0.6047 1
Te Te5 8 0.0956 0.0956 0.9044 1
] | 1.776 | 0.0 | 0.4292 | 0.0 |
MP | RbCuO | data_[Rb8Cu8O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.5955]
_cell_length_b [9.5955]
_cell_length_c [5.8876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [RbCuO]
_chemical_formula_sum '[Rb8 Cu8 O8]'
_cell_volume [542.0935]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.3042 0.5000 1
Cu Cu1 8 0.1355 0.8645 0.0000 1
O O2 8 0.0000 0.2718 0.0000 1
] | 0.922 | 0.0 | 0.3003 | 0.0 |
MP | RbC2N3 | data_[Rb16C32N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.0029]
_cell_length_b [10.1483]
_cell_length_c [14.6146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [RbC2N3]
_chemical_formula_sum '[Rb16 C32 N48]'
_cell_volume [1850.7420]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0157 0.3188 0.3328 1
Rb Rb1 4 0.0194 0.6778 0.8370 1
Rb Rb2 4 0.1660 0.9913 0.6179 1
Rb Rb3 4 0.1676 0.0040 0.1198 1
C C4 4 0.1131 0.9549 0.3616 1
C C5 4 0.1145 0.0457 0.8584 1
C C6 4 0.1466 0.3397 0.1311 1
C C7 4 0.1468 0.6610 0.6298 1
C C8 4 0.1484 0.6322 0.4750 1
C C9 4 0.1484 0.3684 0.9784 1
C C10 4 0.2380 0.6569 0.1289 1
C C11 4 0.2384 0.3462 0.6291 1
N N12 4 0.0578 0.0114 0.3849 1
N N13 4 0.0618 0.9877 0.8896 1
N N14 4 0.1338 0.6350 0.7053 1
N N15 4 0.1369 0.3688 0.2086 1
N N16 4 0.1382 0.5753 0.4002 1
N N17 4 0.1408 0.4214 0.9032 1
N N18 4 0.1505 0.2988 0.5855 1
N N19 4 0.1511 0.7034 0.0861 1
N N20 4 0.1639 0.1068 0.8197 1
N N21 4 0.1640 0.2993 0.0555 1
N N22 4 0.1645 0.6988 0.5568 1
N N23 4 0.1657 0.8924 0.3208 1
] | 4.337 | 0.123 | 0.6377 | 0.1087 |
MP | Sm4CdNi | data_[Sm64Cd16Ni16]
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
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.7578]
_cell_length_b [13.7578]
_cell_length_c [13.7578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Sm4CdNi]
_chemical_formula_sum '[Sm64 Cd16 Ni16]'
_cell_volume [2604.0473]
_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
[
Sm Sm0 24 0.0000 0.0000 0.1888 1
Sm Sm1 24 0.0645 0.2500 0.2500 1
Sm Sm2 16 0.1529 0.1529 0.6529 1
Cd Cd3 16 0.0798 0.4202 0.0798 1
Ni Ni4 16 0.1419 0.1419 0.8581 1
] | 0.099 | 0.0 | 0.0639 | 0.0 |
MP | Ba3SrEr2(MoO6)2 | data_[Ba3Sr1Er2Mo2O12]
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
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9456]
_cell_length_b [5.9540]
_cell_length_c [10.3158]
_cell_angle_alpha [73.9726]
_cell_angle_beta [74.0066]
_cell_angle_gamma [60.6813]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3SrEr2(MoO6)2]
_chemical_formula_sum '[Ba3 Sr1 Er2 Mo2 O12]'
_cell_volume [301.7065]
_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 0.1255 0.1241 0.6251 1
Ba Ba1 1 0.3746 0.3753 0.8759 1
Ba Ba2 1 0.8750 0.8753 0.3742 1
Sr Sr3 1 0.6248 0.6258 0.1247 1
Er Er4 1 0.5003 0.5006 0.4991 1
Er Er5 1 0.9998 0.9995 0.0008 1
Mo Mo6 1 0.2509 0.2500 0.2489 1
Mo Mo7 1 0.7494 0.7498 0.7511 1
O O8 1 0.1173 0.6021 0.6395 1
O O9 1 0.1342 0.1335 0.1326 1
O O10 1 0.1634 0.6005 0.1208 1
O O11 1 0.3426 0.8995 0.3782 1
O O12 1 0.3666 0.3683 0.3651 1
O O13 1 0.3823 0.8974 0.8618 1
O O14 1 0.6184 0.0971 0.1388 1
O O15 1 0.6347 0.6333 0.6326 1
O O16 1 0.6568 0.0995 0.6212 1
O O17 1 0.8403 0.4031 0.8830 1
O O18 1 0.8645 0.8648 0.8698 1
O O19 1 0.8788 0.4005 0.3570 1
] | 0.989 | 0.0 | 0.3129 | 0.0 |
MP | NaGa11O18 | data_[Na2Ga22O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.7131]
_cell_length_b [9.0810]
_cell_length_c [9.5470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaGa11O18]
_chemical_formula_sum '[Na2 Ga22 O36]'
_cell_volume [679.6396]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0190 0.2500 0.0593 1
Ga Ga1 4 0.0133 0.0856 0.3593 1
Ga Ga2 4 0.2891 0.5780 0.2575 1
Ga Ga3 4 0.3223 0.0766 0.9516 1
Ga Ga4 4 0.3695 0.5759 0.6534 1
Ga Ga5 2 0.0027 0.7500 0.3630 1
Ga Ga6 2 0.3299 0.7500 0.9556 1
Ga Ga7 2 0.3501 0.2500 0.4605 1
O O8 4 0.1071 0.0829 0.7665 1
O O9 4 0.1357 0.5847 0.5226 1
O O10 4 0.2075 0.0933 0.3055 1
O O11 4 0.2544 0.5844 0.0499 1
O O12 4 0.4204 0.5792 0.8669 1
O O13 4 0.4726 0.0918 0.6201 1
O O14 2 0.1134 0.7500 0.7741 1
O O15 2 0.1389 0.2500 0.5095 1
O O16 2 0.1848 0.7500 0.2819 1
O O17 2 0.2705 0.2500 0.0430 1
O O18 2 0.4232 0.2500 0.8874 1
O O19 2 0.4727 0.7500 0.6239 1
] | 0.071 | 0.052 | 0.0495 | 0.056 |
MP | H27C9S2N3O5 | data_[H108C36S8N12O20]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8955]
_cell_length_b [10.3788]
_cell_length_c [19.5807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H27C9S2N3O5]
_chemical_formula_sum '[H108 C36 S8 N12 O20]'
_cell_volume [1869.8716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0010 0.1550 0.0525 1
H H1 4 0.0205 0.1676 0.2438 1
H H2 4 0.0353 0.1621 0.7423 1
H H3 4 0.0386 0.1808 0.3772 1
H H4 4 0.0563 0.1503 0.8746 1
H H5 4 0.0772 0.7262 0.0018 1
H H6 4 0.1096 0.5041 0.8581 1
H H7 4 0.1144 0.7330 0.7431 1
H H8 4 0.1620 0.5109 0.3495 1
H H9 4 0.1971 0.5937 0.5397 1
H H10 4 0.2431 0.1252 0.2921 1
H H11 4 0.2438 0.1722 0.4798 1
H H12 4 0.2607 0.1587 0.9767 1
H H13 4 0.2651 0.5842 0.8548 1
H H14 4 0.2660 0.1593 0.7888 1
H H15 4 0.2704 0.5107 0.9375 1
H H16 4 0.3210 0.7095 0.1756 1
H H17 4 0.3229 0.5028 0.4294 1
H H18 4 0.3319 0.5562 0.3454 1
H H19 4 0.3599 0.1817 0.6590 1
H H20 4 0.4031 0.1198 0.3711 1
H H21 4 0.4253 0.1659 0.8683 1
H H22 4 0.4606 0.6220 0.2410 1
H H23 4 0.4799 0.6823 0.5161 1
H H24 4 0.4892 0.2429 0.5582 1
H H25 4 0.4940 0.0912 0.7255 1
H H26 4 0.4961 0.6473 0.0138 1
C C27 4 0.0024 0.2427 0.7689 1
C C28 4 0.0778 0.2409 0.8517 1
C C29 4 0.2286 0.5005 0.8775 1
C C30 4 0.2782 0.0124 0.8698 1
C C31 4 0.2842 0.1193 0.3522 1
C C32 4 0.2987 0.2500 0.9621 1
C C33 4 0.3082 0.1467 0.8486 1
C C34 4 0.3199 0.5144 0.1548 1
C C35 4 0.4624 0.2387 0.4987 1
S S36 4 0.1643 0.5116 0.0786 1
S S37 4 0.2725 0.0176 0.1434 1
N N38 4 0.2422 0.2454 0.3787 1
N N39 4 0.3735 0.6239 0.1918 1
N N40 4 0.3973 0.0938 0.6813 1
O O41 4 0.0873 0.6843 0.4882 1
O O42 4 0.1233 0.0612 0.1288 1
O O43 4 0.2801 0.5297 0.5676 1
O O44 4 0.3140 0.5931 0.6946 1
O O45 4 0.3810 0.1216 0.1664 1
] | 3.747 | 0.122 | 0.6018 | 0.108 |
MP | Y3ErTi4(SiO9)2 | data_[Y6Er2Ti8Si4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9055]
_cell_length_b [11.2367]
_cell_length_c [12.4031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Y3ErTi4(SiO9)2]
_chemical_formula_sum '[Y6 Er2 Ti8 Si4 O36]'
_cell_volume [680.2821]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.2360 0.3622 0.5779 1
Y Y1 2 0.2640 0.6377 0.4219 1
Y Y2 2 0.3030 0.3589 0.9309 1
Er Er3 2 0.1956 0.6407 0.0691 1
Ti Ti4 2 0.0509 0.8367 0.8501 1
Ti Ti5 2 0.0846 0.1640 0.3605 1
Ti Ti6 2 0.4153 0.8360 0.6395 1
Ti Ti7 2 0.4490 0.1634 0.1499 1
Si Si8 2 0.1786 0.9056 0.2476 1
Si Si9 2 0.3218 0.0942 0.7526 1
O O10 2 0.0531 0.5478 0.5621 1
O O11 2 0.0787 0.4496 0.0665 1
O O12 2 0.0833 0.7885 0.5531 1
O O13 2 0.1151 0.2105 0.0640 1
O O14 2 0.1568 0.4016 0.7535 1
O O15 2 0.1873 0.1638 0.6437 1
O O16 2 0.2291 0.9499 0.7457 1
O O17 2 0.2325 0.7075 0.7445 1
O O18 2 0.2450 0.8401 0.1343 1
O O19 2 0.2529 0.1589 0.8658 1
O O20 2 0.2674 0.2925 0.2554 1
O O21 2 0.2711 0.0499 0.2542 1
O O22 2 0.3131 0.8361 0.3564 1
O O23 2 0.3426 0.5988 0.2453 1
O O24 2 0.3830 0.7889 0.9354 1
O O25 2 0.4168 0.2115 0.4469 1
O O26 2 0.4205 0.5522 0.9346 1
O O27 2 0.4469 0.4522 0.4379 1
] | 3.119 | 0.0 | 0.5575 | 0.0 |
MP | BaAlCdF7 | data_[Ba8Al8Cd8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0461]
_cell_length_b [5.3859]
_cell_length_c [15.0354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaAlCdF7]
_chemical_formula_sum '[Ba8 Al8 Cd8 F56]'
_cell_volume [1136.8937]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1904 0.4624 0.6226 1
Al Al1 8 0.1225 0.4922 0.3754 1
Cd Cd2 4 0.0000 0.0000 0.0000 1
Cd Cd3 4 0.0000 0.0515 0.2500 1
F F4 8 0.0006 0.3995 0.3467 1
F F5 8 0.0672 0.0901 0.6297 1
F F6 8 0.0864 0.3420 0.9748 1
F F7 8 0.1205 0.2381 0.8033 1
F F8 8 0.1335 0.2104 0.4485 1
F F9 8 0.1626 0.2942 0.2825 1
F F10 8 0.2456 0.4435 0.9076 1
] | 5.055 | 0.001 | 0.6759 | 0.0024 |
MP | Ba(AlCl4)2 | data_[Ba2Al4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.1532]
_cell_length_b [7.2368]
_cell_length_c [12.8024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba(AlCl4)2]
_chemical_formula_sum '[Ba2 Al4 Cl16]'
_cell_volume [741.7472]
_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 0.5000 0.1477 0.7500 1
Al Al1 4 0.2997 0.2740 0.0589 1
Cl Cl2 4 0.1673 0.0635 0.1291 1
Cl Cl3 4 0.2269 0.2776 0.8877 1
Cl Cl4 4 0.2528 0.4560 0.6189 1
Cl Cl5 4 0.4380 0.2029 0.3966 1
] | 5.389 | 0.0 | 0.6919 | 0.0 |
MP | MgH8(ClO6)2 | data_[Mg2H16Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.0180]
_cell_length_b [8.1659]
_cell_length_c [6.0605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgH8(ClO6)2]
_chemical_formula_sum '[Mg2 H16 Cl4 O24]'
_cell_volume [504.8094]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.9903 0.5000 1
H H1 4 0.0449 0.6678 0.6371 1
H H2 4 0.0470 0.3160 0.6355 1
H H3 4 0.1322 0.9610 0.1802 1
H H4 4 0.1943 0.0946 0.3723 1
Cl Cl5 4 0.2007 0.4834 0.0920 1
O O6 4 0.1351 0.4946 0.8310 1
O O7 4 0.1370 0.9988 0.3366 1
O O8 4 0.1545 0.9807 0.8556 1
O O9 4 0.1635 0.3329 0.1737 1
O O10 4 0.1705 0.6256 0.2030 1
O O11 2 0.0000 0.2442 0.5000 1
O O12 2 0.0000 0.7391 0.5000 1
] | 5.22 | 0.009 | 0.6839 | 0.014 |
MP | BaCa2I6 | data_[Ba4Ca8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-4b2]
_cell_length_a [8.0896]
_cell_length_b [8.0896]
_cell_length_c [24.0032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [117]
_chemical_formula_structural [BaCa2I6]
_chemical_formula_sum '[Ba4 Ca8 I24]'
_cell_volume [1570.8206]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Ba Ba1 2 0.0000 0.5000 0.5000 1
Ca Ca2 4 0.0000 0.0000 0.3261 1
Ca Ca3 4 0.0000 0.5000 0.1692 1
I I4 8 0.1953 0.7957 0.5863 1
I I5 8 0.2054 0.2882 0.7473 1
I I6 8 0.2099 0.7148 0.0879 1
] | 3.206 | 0.1 | 0.5641 | 0.0929 |
MP | YP5O14 | data_[Y4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8238]
_cell_length_b [12.8515]
_cell_length_c [9.1760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YP5O14]
_chemical_formula_sum '[Y4 P20 O56]'
_cell_volume [1040.5551]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0205 0.2500 0.0569 1
P P1 8 0.0092 0.5822 0.2955 1
P P2 8 0.2429 0.5689 0.7722 1
P P3 4 0.0727 0.7500 0.5035 1
O O4 8 0.0098 0.6348 0.1526 1
O O5 8 0.0240 0.1535 0.5688 1
O O6 8 0.1150 0.5044 0.6814 1
O O7 8 0.1586 0.1189 0.1605 1
O O8 8 0.1628 0.5276 0.3434 1
O O9 8 0.1716 0.6281 0.8932 1
O O10 4 0.0371 0.7500 0.6612 1
O O11 4 0.2296 0.7500 0.4419 1
] | 5.593 | 0.007 | 0.7013 | 0.0115 |
MP | Sr4Pt4PbO11 | data_[Sr8Pt8Pb2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [P-1]
_cell_length_a [5.7651]
_cell_length_b [10.1232]
_cell_length_c [10.2209]
_cell_angle_alpha [89.5484]
_cell_angle_beta [89.8254]
_cell_angle_gamma [89.9927]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr4Pt4PbO11]
_chemical_formula_sum '[Sr8 Pt8 Pb2 O22]'
_cell_volume [596.4801]
_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 0.2488 0.0339 0.6051 1
Sr Sr1 2 0.2491 0.3844 0.5157 1
Sr Sr2 2 0.2502 0.1244 0.9530 1
Sr Sr3 2 0.2511 0.4671 0.8727 1
Pt Pt4 2 0.2492 0.3712 0.1841 1
Pt Pt5 2 0.2495 0.1231 0.2765 1
Pt Pt6 2 0.2502 0.7970 0.8927 1
Pt Pt7 2 0.2508 0.7071 0.6459 1
Pb Pb8 2 0.2843 0.7447 0.2710 1
O O9 2 0.0032 0.3323 0.0443 1
O O10 2 0.0042 0.5677 0.6905 1
O O11 2 0.0091 0.9389 0.8493 1
O O12 2 0.0124 0.1713 0.4157 1
O O13 2 0.2449 0.9445 0.3659 1
O O14 2 0.2499 0.6321 0.4636 1
O O15 2 0.3236 0.2526 0.7364 1
O O16 2 0.4887 0.1691 0.4147 1
O O17 2 0.4944 0.9380 0.8516 1
O O18 2 0.4985 0.3333 0.0454 1
O O19 2 0.4998 0.5693 0.6898 1
] | 0.534 | 0.0 | 0.2141 | 0.0 |
MP | KGa(SeO3)2 | data_[K4Ga4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.2453]
_cell_length_b [5.4223]
_cell_length_c [7.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KGa(SeO3)2]
_chemical_formula_sum '[K4 Ga4 Se8 O24]'
_cell_volume [614.0959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1106 0.7500 0.9259 1
Ga Ga1 4 0.1276 0.2500 0.3090 1
Se Se2 4 0.0232 0.7500 0.3847 1
Se Se3 4 0.2253 0.7500 0.5060 1
O O4 8 0.0331 0.5027 0.2384 1
O O5 8 0.2206 0.5049 0.3561 1
O O6 4 0.0886 0.2500 0.5709 1
O O7 4 0.1628 0.2500 0.0499 1
] | 3.219 | 0.0 | 0.565 | 0.0 |
MP | Na2SrMnV2O8 | data_[Na8Sr4Mn4V8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0024]
_cell_length_b [5.6482]
_cell_length_c [9.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0584]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2SrMnV2O8]
_chemical_formula_sum '[Na8 Sr4 Mn4 V8 O32]'
_cell_volume [774.4352]
_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 0.0845 0.5229 0.8190 1
Na Na1 4 0.4144 0.0175 0.6503 1
Sr Sr2 4 0.2497 0.0611 0.9610 1
Mn Mn3 2 0.0000 0.0000 0.0000 1
Mn Mn4 2 0.5000 0.0000 0.0000 1
V V5 4 0.1368 0.5199 0.1488 1
V V6 4 0.3628 0.5328 0.8172 1
O O7 4 0.0746 0.5125 0.3042 1
O O8 4 0.0864 0.1911 0.5389 1
O O9 4 0.1232 0.6922 0.5821 1
O O10 4 0.2450 0.5147 0.8624 1
O O11 4 0.2528 0.0555 0.6846 1
O O12 4 0.3809 0.5027 0.6402 1
O O13 4 0.4084 0.6928 0.3683 1
O O14 4 0.4246 0.1877 0.4076 1
] | 2.646 | 0.0 | 0.5187 | 0.0 |
MP | Mg30NbCoO32 | data_[Mg30Nb1Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5518]
_cell_length_b [8.5518]
_cell_length_c [8.5825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30NbCoO32]
_chemical_formula_sum '[Mg30 Nb1 Co1 O32]'
_cell_volume [627.6731]
_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 0.2468 0.2483 1
Mg Mg1 8 0.2465 0.5000 0.2538 1
Mg Mg2 4 0.2416 0.2416 0.0000 1
Mg Mg3 4 0.2486 0.2486 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Nb Nb8 1 0.5000 0.5000 0.0000 1
Co Co9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2508 0.2508 0.2488 1
O O11 4 0.0000 0.2518 0.5000 1
O O12 4 0.0000 0.2624 0.0000 1
O O13 4 0.0000 0.5000 0.2512 1
O O14 4 0.2491 0.5000 0.0000 1
O O15 4 0.2497 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2616 1
O O17 2 0.5000 0.5000 0.2594 1
] | 0.349 | 0.072 | 0.1609 | 0.0722 |
MP | NdHS3O11 | data_[Nd4H4S12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [8.6811]
_cell_length_b [10.7207]
_cell_length_c [11.9914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdHS3O11]
_chemical_formula_sum '[Nd4 H4 S12 O44]'
_cell_volume [898.7247]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2416 0.6723 0.7265 1
H H1 4 0.2654 0.0768 0.8291 1
S S2 4 0.1518 0.5608 0.3921 1
S S3 4 0.2324 0.1898 0.5835 1
S S4 4 0.3539 0.5599 0.0762 1
O O5 4 0.0364 0.0006 0.1834 1
O O6 4 0.0908 0.2304 0.9709 1
O O7 4 0.1490 0.6641 0.3112 1
O O8 4 0.1892 0.1512 0.6780 1
O O9 4 0.2174 0.0635 0.4963 1
O O10 4 0.2247 0.5982 0.5327 1
O O11 4 0.2559 0.6318 0.1199 1
O O12 4 0.3030 0.0370 0.9176 1
O O13 4 0.3523 0.6180 0.9661 1
O O14 4 0.4272 0.2364 0.6503 1
O O15 4 0.4594 0.0141 0.3085 1
] | 5.492 | 0.0 | 0.6967 | 0.0 |
MP | Ca(HoTe2)2 | data_[Ca1Ho2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5156]
_cell_length_b [4.4061]
_cell_length_c [7.7601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca(HoTe2)2]
_chemical_formula_sum '[Ca1 Ho2 Te4]'
_cell_volume [244.6389]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.0000 0.5000 1
Ho Ho1 1 0.0000 0.0000 0.0000 1
Ho Ho2 1 0.5000 0.5000 0.0000 1
Te Te3 2 0.2400 0.5000 0.2439 1
Te Te4 2 0.2544 0.0000 0.7634 1
] | 0.607 | 0.011 | 0.2325 | 0.0164 |
MP | LaSI | data_[La8S8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.1340]
_cell_length_b [14.7308]
_cell_length_c [7.3955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LaSI]
_chemical_formula_sum '[La8 S8 I8]'
_cell_volume [777.1878]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2427 0.5835 0.9703 1
S S1 8 0.0007 0.5229 0.2572 1
I I2 8 0.1830 0.1989 0.5936 1
] | 2.175 | 0.0 | 0.4738 | 0.0 |
MP | Ga4Bi2O9 | data_[Ga16Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5323]
_cell_length_b [11.9993]
_cell_length_c [7.8222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ga4Bi2O9]
_chemical_formula_sum '[Ga16 Bi8 O36]'
_cell_volume [800.8534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0039 0.1285 0.9841 1
Ga Ga1 4 0.1502 0.7500 0.6484 1
Ga Ga2 4 0.1796 0.2500 0.6354 1
Bi Bi3 8 0.1783 0.0180 0.3297 1
O O4 8 0.0609 0.5087 0.8443 1
O O5 8 0.2024 0.6169 0.1408 1
O O6 8 0.2210 0.1244 0.1046 1
O O7 4 0.0456 0.2500 0.4505 1
O O8 4 0.0798 0.2500 0.8455 1
O O9 4 0.0990 0.7500 0.8827 1
] | 2.805 | 0.006 | 0.5324 | 0.0101 |
MP | Si(PbO2)2 | data_[Si16Pb32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3945]
_cell_length_b [7.7918]
_cell_length_c [19.8060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Si(PbO2)2]
_chemical_formula_sum '[Si16 Pb32 O64]'
_cell_volume [1897.9018]
_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
[
Si Si0 8 0.0044 0.3376 0.3308 1
Si Si1 8 0.0047 0.0864 0.8309 1
Pb Pb2 8 0.1228 0.3757 0.9965 1
Pb Pb3 8 0.1254 0.1261 0.5012 1
Pb Pb4 8 0.2279 0.3772 0.6582 1
Pb Pb5 8 0.2318 0.3743 0.8416 1
O O6 8 0.0090 0.1250 0.3329 1
O O7 8 0.1060 0.1466 0.6378 1
O O8 8 0.1077 0.3948 0.1389 1
O O9 8 0.1155 0.4104 0.3747 1
O O10 8 0.1165 0.1580 0.8745 1
O O11 8 0.2118 0.1234 0.0461 1
O O12 8 0.2127 0.3735 0.5448 1
O O13 4 0.0000 0.1454 0.7500 1
O O14 4 0.0000 0.3969 0.2500 1
] | 2.662 | 0.007 | 0.5201 | 0.0115 |
MP | Na3ErCl6 | data_[Na6Er2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9104]
_cell_length_b [7.3031]
_cell_length_c [12.3091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3ErCl6]
_chemical_formula_sum '[Na6 Er2 Cl12]'
_cell_volume [517.6138]
_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 0.2817 0.0753 0.7580 1
Na Na1 2 0.5000 0.0000 0.5000 1
Er Er2 2 0.0000 0.0000 0.0000 1
Cl Cl3 4 0.0997 0.0644 0.2369 1
Cl Cl4 4 0.2463 0.6970 0.0783 1
Cl Cl5 4 0.3768 0.1781 0.0649 1
] | 5.228 | 0.0 | 0.6843 | 0.0 |
MP | LiTiV3O8 | data_[Li1Ti1V3O8]
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 [P-1]
_cell_length_a [5.9164]
_cell_length_b [5.9375]
_cell_length_c [6.1044]
_cell_angle_alpha [91.2127]
_cell_angle_beta [118.9218]
_cell_angle_gamma [118.5465]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiTiV3O8]
_chemical_formula_sum '[Li1 Ti1 V3 O8]'
_cell_volume [155.7505]
_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 0.5000 0.5000 0.5000 1
Ti Ti1 1 0.0000 0.0000 0.0000 1
V V2 1 0.0000 0.5000 0.0000 1
V V3 1 0.5000 0.0000 0.0000 1
V V4 1 0.5000 0.5000 0.0000 1
O O5 2 0.0270 0.7635 0.8008 1
O O6 2 0.0311 0.2720 0.8052 1
O O7 2 0.4574 0.2366 0.2003 1
O O8 2 0.4634 0.7130 0.2011 1
] | 0.947 | 0.114 | 0.3051 | 0.1026 |
MP | CaZn(CO3)2 | data_[Ca3Zn3C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8660]
_cell_length_b [4.8660]
_cell_length_c [16.3321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaZn(CO3)2]
_chemical_formula_sum '[Ca3 Zn3 C6 O18]'
_cell_volume [334.9058]
_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
Zn Zn1 3 -0.0000 0.0000 0.5000 1
C C2 6 0.0000 0.0000 0.2425 1
O O3 18 0.0294 0.2800 0.2441 1
] | 3.942 | 0.001 | 0.6142 | 0.0024 |
MP | Ca2P2O7 | data_[Ca8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4422]
_cell_length_b [8.5311]
_cell_length_c [13.8489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2P2O7]
_chemical_formula_sum '[Ca8 P8 O28]'
_cell_volume [599.8911]
_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 0.1634 0.6127 0.4100 1
Ca Ca1 4 0.4982 0.6826 0.7428 1
P P2 4 0.0379 0.0137 0.3183 1
P P3 4 0.2653 0.2363 0.9729 1
O O4 4 0.0050 0.1525 0.9569 1
O O5 4 0.0279 0.1539 0.6618 1
O O6 4 0.2035 0.0862 0.4310 1
O O7 4 0.2132 0.0272 0.2523 1
O O8 4 0.2194 0.6048 0.2334 1
O O9 4 0.4135 0.1471 0.9127 1
O O10 4 0.4483 0.2484 0.5855 1
] | 5.734 | 0.0 | 0.7076 | 0.0 |
MP | Mn2InC10ClO10 | data_[Mn4In2C20Cl2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8349]
_cell_length_b [9.9647]
_cell_length_c [10.4831]
_cell_angle_alpha [116.7360]
_cell_angle_beta [91.7066]
_cell_angle_gamma [93.3162]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2InC10ClO10]
_chemical_formula_sum '[Mn4 In2 C20 Cl2 O20]'
_cell_volume [821.2431]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.2399 0.2413 0.4053 1
Mn Mn1 2 0.2450 0.7227 0.0753 1
In In2 2 0.1529 0.0045 0.1483 1
C C3 2 0.0355 0.2794 0.4252 1
C C4 2 0.0866 0.7200 0.1867 1
C C5 2 0.1146 0.6728 0.9169 1
C C6 2 0.2058 0.1014 0.4757 1
C C7 2 0.2677 0.3592 0.3104 1
C C8 2 0.2950 0.5282 0.0045 1
C C9 2 0.3066 0.3964 0.5769 1
C C10 2 0.3782 0.7866 0.2360 1
C C11 2 0.3935 0.7867 0.9895 1
C C12 2 0.4345 0.1782 0.3620 1
Cl Cl13 2 0.1459 0.0444 0.9175 1
O O14 2 0.0119 0.2831 0.7435 1
O O15 2 0.0394 0.6362 0.8125 1
O O16 2 0.0899 0.6940 0.5562 1
O O17 2 0.1856 0.0147 0.5197 1
O O18 2 0.2904 0.4390 0.2591 1
O O19 2 0.3288 0.4050 0.9529 1
O O20 2 0.3532 0.4964 0.6841 1
O O21 2 0.4433 0.8582 0.6601 1
O O22 2 0.4606 0.8219 0.3356 1
O O23 2 0.4891 0.8247 0.9366 1
] | 2.454 | 0.568 | 0.5013 | 0.3213 |
MP | MnSi(AgTe2)2 | data_[Mn2Si2Ag4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.7896]
_cell_length_b [7.7332]
_cell_length_c [7.3780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MnSi(AgTe2)2]
_chemical_formula_sum '[Mn2 Si2 Ag4 Te8]'
_cell_volume [501.4927]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.3512 0.5046 1
Si Si1 2 0.0000 0.6644 0.0008 1
Ag Ag2 4 0.2494 0.8241 0.5166 1
Te Te3 4 0.2393 0.8274 0.8950 1
Te Te4 2 0.0000 0.3585 0.8754 1
Te Te5 2 0.0000 0.6670 0.3485 1
] | 0.297 | 0.025 | 0.1437 | 0.0315 |
MP | RbMg30WO32 | data_[Rb1Mg30W1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6517]
_cell_length_b [8.6517]
_cell_length_c [8.6433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbMg30WO32]
_chemical_formula_sum '[Rb1 Mg30 W1 O32]'
_cell_volume [646.9699]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2518 0.2533 1
Mg Mg2 8 0.2449 0.5000 0.2541 1
Mg Mg3 4 0.2476 0.2476 0.0000 1
Mg Mg4 4 0.2491 0.2491 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
W W9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2508 0.2508 0.2491 1
O O11 4 0.0000 0.2562 0.5000 1
O O12 4 0.0000 0.2789 0.0000 1
O O13 4 0.0000 0.5000 0.2560 1
O O14 4 0.2500 0.5000 0.0000 1
O O15 4 0.2524 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2790 1
O O17 2 0.5000 0.5000 0.2536 1
] | 2.854 | 0.109 | 0.5364 | 0.0992 |
MP | Lu2(SO4)3 | data_[Lu12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.0833]
_cell_length_b [9.0833]
_cell_length_c [23.3698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Lu2(SO4)3]
_chemical_formula_sum '[Lu12 S18 O72]'
_cell_volume [1669.8287]
_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
[
Lu Lu0 12 0.0000 0.0000 0.1440 1
S S1 18 0.0000 0.2874 0.7500 1
O O2 36 0.0276 0.8181 0.9085 1
O O3 36 0.0281 0.2082 0.6989 1
] | 6.036 | 0.0 | 0.7206 | 0.0 |
MP | Li5BiS4 | data_[Li20Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.6535]
_cell_length_b [12.5912]
_cell_length_c [7.7932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li5BiS4]
_chemical_formula_sum '[Li20 Bi4 S16]'
_cell_volume [751.0047]
_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 0.1793 0.0599 0.1954 1
Li Li1 8 0.2086 0.3710 0.9832 1
Li Li2 4 0.0000 0.1420 0.8005 1
Bi Bi3 4 0.0000 0.3319 0.4149 1
S S4 8 0.2464 0.2526 0.2282 1
S S5 4 0.0000 0.0224 0.4692 1
S S6 4 0.0000 0.4782 0.7862 1
] | 1.601 | 0.08 | 0.4072 | 0.0783 |
MP | La6Zn(SiS7)2 | data_[La6Zn1Si2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.3730]
_cell_length_b [10.3730]
_cell_length_c [5.7759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [La6Zn(SiS7)2]
_chemical_formula_sum '[La6 Zn1 Si2 S14]'
_cell_volume [538.2194]
_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
[
La La0 3 0.0997 0.3108 0.7509 1
La La1 3 0.4555 0.4327 0.2512 1
Zn Zn2 1 0.3333 0.6667 0.4879 1
Si Si3 1 0.0000 0.0000 0.3372 1
Si Si4 1 0.6667 0.3333 0.8355 1
S S5 3 0.0902 0.5835 0.7299 1
S S6 3 0.1718 0.4239 0.2505 1
S S7 3 0.2177 0.1420 0.4779 1
S S8 3 0.4490 0.1907 0.9768 1
S S9 1 0.0000 0.0000 0.9724 1
S S10 1 0.6667 0.3333 0.4712 1
] | 1.985 | 0.0 | 0.4535 | 0.0 |
MP | Li2MnF4 | data_[Li4Mn2F8]
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 [5.9724]
_cell_length_b [5.3858]
_cell_length_c [5.5195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li4 Mn2 F8]'
_cell_volume [160.5504]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3470 0.0344 0.1224 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
F F2 4 0.1258 0.6580 0.7238 1
F F3 4 0.3489 0.1482 0.7796 1
] | 3.632 | 0.026 | 0.5942 | 0.0325 |
MP | SrMn5(SO4)6 | data_[Sr3Mn15S18O72]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [14.8361]
_cell_length_b [14.8361]
_cell_length_c [7.5965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [SrMn5(SO4)6]
_chemical_formula_sum '[Sr3 Mn15 S18 O72]'
_cell_volume [1448.0640]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.9990 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Mn Mn2 6 0.0016 0.3469 0.9649 1
Mn Mn3 6 0.0050 0.6818 0.4544 1
Mn Mn4 2 0.3333 0.6667 0.4984 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
S S6 6 0.0977 0.8716 0.7570 1
S S7 6 0.1091 0.5699 0.7408 1
S S8 6 0.2047 0.4409 0.2557 1
O O9 6 0.0311 0.4556 0.7448 1
O O10 6 0.0393 0.1200 0.7945 1
O O11 6 0.0444 0.7891 0.8885 1
O O12 6 0.0560 0.8333 0.5765 1
O O13 6 0.0839 0.6218 0.6009 1
O O14 6 0.0896 0.3021 0.7588 1
O O15 6 0.1102 0.6150 0.9175 1
O O16 6 0.1213 0.7552 0.2393 1
O O17 6 0.1328 0.4103 0.4050 1
O O18 6 0.1544 0.4434 0.0873 1
O O19 6 0.2148 0.5841 0.7100 1
O O20 6 0.2526 0.7051 0.2861 1
] | 4.316 | 0.0 | 0.6365 | 0.0 |
MP | Li3Bi2(PO4)3 | data_[Li18Bi12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.9282]
_cell_length_b [8.9282]
_cell_length_c [24.8504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3Bi2(PO4)3]
_chemical_formula_sum '[Li18 Bi12 P18 O72]'
_cell_volume [1715.4985]
_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 18 0.0197 0.7118 0.0451 1
Bi Bi1 6 0.0000 0.0000 0.1523 1
Bi Bi2 6 0.0000 0.0000 0.3446 1
P P3 18 0.0028 0.3075 0.7452 1
O O4 18 0.0204 0.2152 0.7946 1
O O5 18 0.0478 0.4849 0.3628 1
O O6 18 0.0819 0.5252 0.0615 1
O O7 18 0.0835 0.5036 0.7557 1
] | 3.757 | 0.04 | 0.6024 | 0.0456 |
MP | Ba2CaMgAl2F14 | data_[Ba8Ca4Mg4Al8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7981]
_cell_length_b [5.2840]
_cell_length_c [14.8168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CaMgAl2F14]
_chemical_formula_sum '[Ba8 Ca4 Mg4 Al8 F56]'
_cell_volume [1079.6822]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1913 0.0405 0.1180 1
Ca Ca1 4 0.0000 0.4394 0.7500 1
Mg Mg2 4 0.0000 0.5000 0.0000 1
Al Al3 8 0.1161 0.0052 0.3783 1
F F4 8 0.0065 0.0627 0.6588 1
F F5 8 0.0656 0.4466 0.1193 1
F F6 8 0.0785 0.1883 0.4757 1
F F7 8 0.1129 0.2870 0.9495 1
F F8 8 0.1263 0.2797 0.3055 1
F F9 8 0.1595 0.1983 0.7850 1
F F10 8 0.2401 0.0429 0.4211 1
] | 7.23 | 0.0 | 0.7665 | 0.0 |
MP | Mn3Al2(GeO4)3 | data_[Mn24Al16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.0426]
_cell_length_b [12.0426]
_cell_length_c [12.0426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mn3Al2(GeO4)3]
_chemical_formula_sum '[Mn24 Al16 Ge24 O96]'
_cell_volume [1746.4616]
_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 24 0.0000 0.2500 0.1250 1
Al Al1 16 0.0000 0.0000 0.0000 1
Ge Ge2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0288 0.0486 0.6493 1
] | 2.38 | 0.005 | 0.4943 | 0.0088 |
MP | BaFe2(PO4)2 | data_[Ba3Fe6P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.9436]
_cell_length_b [4.9436]
_cell_length_c [23.9033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaFe2(PO4)2]
_chemical_formula_sum '[Ba3 Fe6 P6 O24]'
_cell_volume [505.9134]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 -0.0000 0.0000 1
Fe Fe1 6 0.0000 0.0000 0.1701 1
P P2 6 0.0000 0.0000 0.4252 1
O O3 18 0.0119 0.3055 0.5533 1
O O4 6 0.0000 0.0000 0.3612 1
] | 2.133 | 0.0 | 0.4695 | 0.0 |
MP | KAlN4 | data_[K4Al4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.4465]
_cell_length_b [9.7465]
_cell_length_c [9.6924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [KAlN4]
_chemical_formula_sum '[K4 Al4 N16]'
_cell_volume [514.5140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2198 0.7500 1
Al Al1 4 0.0450 0.5000 0.0000 1
N N2 8 0.1566 0.3401 0.4762 1
N N3 8 0.2458 0.4792 0.8385 1
] | 0.09 | 2.319 | 0.0594 | 0.7044 |
MP | LiMnF4 | data_[Li2Mn2F8]
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 [Pmmn]
_cell_length_a [6.4178]
_cell_length_b [6.7064]
_cell_length_c [3.1715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li2 Mn2 F8]'
_cell_volume [136.5043]
_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 0.4829 1
Mn Mn1 2 0.0000 0.5000 0.9965 1
F F2 4 0.0000 0.3077 0.4957 1
F F3 4 0.2119 0.0000 0.9989 1
] | 1.323 | 0.017 | 0.3682 | 0.0232 |
MP | Si(H3C)2 | data_[Si48H288C96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1469]
_cell_length_b [33.7207]
_cell_length_c [15.3729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si(H3C)2]
_chemical_formula_sum '[Si48 H288 C96]'
_cell_volume [5198.4784]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0231 0.0546 0.1787 1
Si Si1 4 0.0745 0.6485 0.4729 1
Si Si2 4 0.0871 0.6486 0.2178 1
Si Si3 4 0.0965 0.0570 0.3334 1
Si Si4 4 0.1172 0.1259 0.3676 1
Si Si5 4 0.1258 0.6100 0.3516 1
Si Si6 4 0.1365 0.1494 0.5186 1
Si Si7 4 0.3028 0.1580 0.7662 1
Si Si8 4 0.3465 0.1497 0.6177 1
Si Si9 4 0.3512 0.5866 0.3838 1
Si Si10 4 0.4644 0.0888 0.6161 1
Si Si11 4 0.4925 0.2033 0.5941 1
H H12 4 0.0020 0.7110 0.2840 1
H H13 4 0.0095 0.5352 0.0383 1
H H14 4 0.0113 0.1285 0.6405 1
H H15 4 0.0115 0.5194 0.6639 1
H H16 4 0.0321 0.7037 0.0181 1
H H17 4 0.0407 0.0871 0.5738 1
H H18 4 0.0475 0.6350 0.6275 1
H H19 4 0.0489 0.7199 0.1789 1
H H20 4 0.0529 0.5893 0.5704 1
H H21 4 0.0540 0.5029 0.1296 1
H H22 4 0.0707 0.1855 0.7553 1
H H23 4 0.0736 0.2141 0.5820 1
H H24 4 0.0871 0.6218 0.9644 1
H H25 4 0.0893 0.5037 0.4263 1
H H26 4 0.1231 0.1855 0.9923 1
H H27 4 0.1244 0.1840 0.1080 1
H H28 4 0.1316 0.2225 0.4798 1
H H29 4 0.1347 0.5496 0.1267 1
H H30 4 0.1379 0.0634 0.0460 1
H H31 4 0.1484 0.0008 0.8234 1
H H32 4 0.1529 0.0993 0.7753 1
H H33 4 0.1638 0.7159 0.4418 1
H H34 4 0.1652 0.7078 0.5563 1
H H35 4 0.1739 0.7149 0.2725 1
H H36 4 0.1744 0.1416 0.0520 1
H H37 4 0.1794 0.2070 0.8444 1
H H38 4 0.1853 0.2233 0.7351 1
H H39 4 0.2029 0.6161 0.6058 1
H H40 4 0.2053 0.6605 0.0900 1
H H41 4 0.2231 0.0283 0.1206 1
H H42 4 0.2231 0.1166 0.8816 1
H H43 4 0.2297 0.5053 0.8418 1
H H44 4 0.2401 0.1387 0.2402 1
H H45 4 0.2436 0.0800 0.1425 1
H H46 4 0.2546 0.6136 0.1370 1
H H47 4 0.2626 0.1789 0.3158 1
H H48 4 0.2642 0.7169 0.8701 1
H H49 4 0.2644 0.0462 0.5665 1
H H50 4 0.2793 0.0244 0.4362 1
H H51 4 0.2910 0.6861 0.5028 1
H H52 4 0.2918 0.6649 0.8797 1
H H53 4 0.3083 0.0448 0.6828 1
H H54 4 0.3210 0.6904 0.7826 1
H H55 4 0.3211 0.0875 0.8193 1
H H56 4 0.3216 0.6582 0.1885 1
H H57 4 0.3251 0.5299 0.2771 1
H H58 4 0.3272 0.5285 0.4834 1
H H59 4 0.3325 0.5603 0.7957 1
H H60 4 0.3340 0.2441 0.1316 1
H H61 4 0.3378 0.0359 0.3355 1
H H62 4 0.3416 0.6120 0.7745 1
H H63 4 0.3541 0.1341 0.3398 1
H H64 4 0.3593 0.5730 0.5457 1
H H65 4 0.3780 0.6080 0.9872 1
H H66 4 0.3972 0.2247 0.4423 1
H H67 4 0.4004 0.5716 0.2329 1
H H68 4 0.4010 0.5557 0.9849 1
H H69 4 0.4033 0.0173 0.6153 1
H H70 4 0.4263 0.1177 0.0756 1
H H71 4 0.4287 0.7350 0.0337 1
H H72 4 0.4333 0.1773 0.9088 1
H H73 4 0.4441 0.5780 0.7257 1
H H74 4 0.4468 0.6512 0.4449 1
H H75 4 0.4604 0.6526 0.6559 1
H H76 4 0.4737 0.2488 0.2163 1
H H77 4 0.4740 0.0863 0.4545 1
H H78 4 0.4802 0.6441 0.3355 1
H H79 4 0.4842 0.6858 0.0613 1
H H80 4 0.4905 0.5491 0.5008 1
H H81 4 0.4906 0.2236 0.1172 1
H H82 4 0.4948 0.2032 0.8228 1
H H83 4 0.4959 0.5410 0.3134 1
C C84 4 0.0141 0.1186 0.5726 1
C C85 4 0.0390 0.5341 0.1103 1
C C86 4 0.0595 0.5049 0.3543 1
C C87 4 0.0720 0.2026 0.5149 1
C C88 4 0.0760 0.7038 0.2413 1
C C89 4 0.0966 0.6191 0.5787 1
C C90 4 0.1040 0.1664 0.0471 1
C C91 4 0.1713 0.0571 0.1162 1
C C92 4 0.1720 0.1972 0.7755 1
C C93 4 0.1847 0.6938 0.4947 1
C C94 4 0.2311 0.6442 0.1524 1
C C95 4 0.2446 0.1107 0.8146 1
C C96 4 0.2515 0.0253 0.3641 1
C C97 4 0.2570 0.1464 0.3104 1
C C98 4 0.3293 0.6926 0.8548 1
C C99 4 0.3488 0.0452 0.6204 1
C C100 4 0.3834 0.5564 0.4885 1
C C101 4 0.3968 0.5541 0.2929 1
C C102 4 0.4005 0.5847 0.7852 1
C C103 4 0.4420 0.2489 0.1445 1
C C104 4 0.4523 0.5844 0.9852 1
C C105 4 0.4584 0.1743 0.8418 1
C C106 4 0.4738 0.6292 0.3983 1
C C107 4 0.4940 0.2129 0.4735 1
] | 3.622 | 0.049 | 0.5935 | 0.0535 |
MP | PrC2BrO7 | data_[Pr4C8Br4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0665]
_cell_length_b [16.5845]
_cell_length_c [8.9919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrC2BrO7]
_chemical_formula_sum '[Pr4 C8 Br4 O28]'
_cell_volume [838.1420]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.3393 0.1079 0.3525 1
C C1 4 0.1016 0.5300 0.0449 1
C C2 4 0.1991 0.5743 0.5658 1
Br Br3 4 0.1919 0.2138 0.8696 1
O O4 4 0.0655 0.5817 0.1346 1
O O5 4 0.0848 0.6067 0.4463 1
O O6 4 0.2948 0.5211 0.0197 1
O O7 4 0.3072 0.5382 0.6838 1
O O8 4 0.4129 0.1483 0.1240 1
O O9 4 0.4162 0.7249 0.0890 1
O O10 4 0.4229 0.1831 0.5835 1
] | 0.52 | 0.573 | 0.2104 | 0.3232 |
MP | Cu(NO3)2 | data_[Cu12N24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.3376]
_cell_length_b [7.6241]
_cell_length_c [13.1003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Cu(NO3)2]
_chemical_formula_sum '[Cu12 N24 O72]'
_cell_volume [1432.0086]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1857 0.1751 0.7031 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
N N2 8 0.1126 0.2924 0.8809 1
N N3 8 0.1391 0.1563 0.1952 1
N N4 8 0.1413 0.2546 0.5071 1
O O5 8 0.0785 0.3912 0.8163 1
O O6 8 0.0891 0.0170 0.1898 1
O O7 8 0.0930 0.3058 0.9766 1
O O8 8 0.0949 0.3538 0.5708 1
O O9 8 0.1080 0.3044 0.1885 1
O O10 8 0.1262 0.2573 0.4151 1
O O11 8 0.1697 0.1694 0.8566 1
O O12 8 0.2026 0.1554 0.5485 1
O O13 8 0.2286 0.1239 0.2092 1
] | 0.565 | 0.009 | 0.222 | 0.014 |
MP | Li3Ti2V3O10 | data_[Li3Ti2V3O10]
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 [P-1]
_cell_length_a [5.1457]
_cell_length_b [5.2169]
_cell_length_c [7.8413]
_cell_angle_alpha [73.5789]
_cell_angle_beta [73.3263]
_cell_angle_gamma [77.4156]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Ti2V3O10]
_chemical_formula_sum '[Li3 Ti2 V3 O10]'
_cell_volume [191.2633]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4848 0.2178 0.6041 1
Li Li1 1 0.0000 0.5000 0.5000 1
Ti Ti2 2 0.0254 0.8861 0.6874 1
V V3 2 0.0362 0.6880 0.1013 1
V V4 1 0.5000 0.0000 0.0000 1
O O5 2 0.1953 0.5424 0.6661 1
O O6 2 0.2147 0.3190 0.0602 1
O O7 2 0.2170 0.1045 0.4757 1
O O8 2 0.2245 0.9599 0.8559 1
O O9 2 0.2595 0.7962 0.2285 1
] | 1.628 | 0.039 | 0.4107 | 0.0447 |
MP | Gd3Sc2(GaO4)3 | data_[Gd24Sc16Ga24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.7558]
_cell_length_b [12.7558]
_cell_length_c [12.7558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Gd3Sc2(GaO4)3]
_chemical_formula_sum '[Gd24 Sc16 Ga24 O96]'
_cell_volume [2075.5223]
_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
[
Gd Gd0 24 0.0000 0.2500 0.3750 1
Sc Sc1 16 0.0000 0.0000 0.0000 1
Ga Ga2 24 0.0000 0.2500 0.1250 1
O O3 96 0.0268 0.0849 0.6428 1
] | 0.574 | 0.691 | 0.2243 | 0.3638 |
MP | Mg8B5IN10 | data_[Mg32B20I4N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [9.3901]
_cell_length_b [13.6681]
_cell_length_c [11.2966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Mg8B5IN10]
_chemical_formula_sum '[Mg32 B20 I4 N40]'
_cell_volume [1449.8621]
_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 8 0.2041 0.2500 0.5253 1
Mg Mg1 8 0.2489 0.0000 0.5000 1
Mg Mg2 8 0.2500 0.0657 0.7500 1
Mg Mg3 8 0.2500 0.1452 0.2500 1
B B4 8 0.0000 0.0443 0.1482 1
B B5 8 0.0000 0.1141 0.5996 1
B B6 4 0.0000 0.2500 0.3467 1
I I7 4 0.0000 0.2500 0.9025 1
N N8 16 0.1424 0.0433 0.1499 1
N N9 16 0.1433 0.1153 0.5973 1
N N10 8 0.1427 0.2500 0.3493 1
] | 2.684 | 0.031 | 0.522 | 0.0374 |
MP | K2Pr2H3(S2O9)2 | data_[K8Pr8H12S16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
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 [11.0159]
_cell_length_b [15.6501]
_cell_length_c [10.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Pr2H3(S2O9)2]
_chemical_formula_sum '[K8 Pr8 H12 S16 O72]'
_cell_volume [1629.0863]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1546 0.0808 0.6733 1
K K1 4 0.3467 0.6715 0.8264 1
Pr Pr2 4 0.0015 0.1702 0.2296 1
Pr Pr3 4 0.4956 0.0812 0.2353 1
H H4 4 0.0116 0.0253 0.8694 1
H H5 4 0.1175 0.5084 0.7570 1
H H6 4 0.3596 0.2479 0.2065 1
S S7 4 0.1558 0.6694 0.0608 1
S S8 4 0.1591 0.1680 0.0158 1
S S9 4 0.3329 0.0710 0.4488 1
S S10 4 0.3470 0.5901 0.4680 1
O O11 4 0.0224 0.0029 0.2237 1
O O12 4 0.0537 0.1083 0.0178 1
O O13 4 0.0793 0.5956 0.0836 1
O O14 4 0.1024 0.6957 0.9095 1
O O15 4 0.1257 0.2049 0.8727 1
O O16 4 0.1400 0.7393 0.1533 1
O O17 4 0.1701 0.2351 0.1250 1
O O18 4 0.2077 0.1167 0.4213 1
O O19 4 0.2117 0.6226 0.4322 1
O O20 4 0.2846 0.1212 0.0549 1
O O21 4 0.2963 0.6478 0.1009 1
O O22 4 0.3143 0.0049 0.3373 1
O O23 4 0.3489 0.5197 0.3690 1
O O24 4 0.3774 0.0337 0.5932 1
O O25 4 0.3965 0.5593 0.6163 1
O O26 4 0.4331 0.6587 0.4475 1
O O27 4 0.4365 0.1310 0.4414 1
O O28 4 0.4554 0.2396 0.2414 1
] | 0.187 | 0.039 | 0.103 | 0.0447 |
MP | Li4Mn3Co3(SnO8)2 | data_[Li8Mn6Co6Sn4O32]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8725]
_cell_length_b [9.6896]
_cell_length_c [10.1785]
_cell_angle_alpha [89.5379]
_cell_angle_beta [89.3388]
_cell_angle_gamma [89.3856]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3Co3(SnO8)2]
_chemical_formula_sum '[Li8 Mn6 Co6 Sn4 O32]'
_cell_volume [579.0839]
_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 0.0002 0.6078 0.6679 1
Li Li1 1 0.4935 0.1009 0.8291 1
Li Li2 1 0.4980 0.0051 0.5035 1
Li Li3 1 0.5009 0.5070 0.5042 1
Li Li4 1 0.5009 0.6057 0.1666 1
Li Li5 1 0.9922 0.1022 0.3294 1
Li Li6 1 0.9982 0.0059 0.0011 1
Li Li7 1 0.9996 0.5075 0.0035 1
Mn Mn8 1 0.2554 0.2848 0.0844 1
Mn Mn9 1 0.2569 0.7860 0.9123 1
Mn Mn10 1 0.4968 0.2853 0.3317 1
Mn Mn11 1 0.7537 0.7843 0.4175 1
Mn Mn12 1 0.7540 0.2833 0.5852 1
Mn Mn13 1 0.9987 0.2859 0.8317 1
Co Co14 1 0.2447 0.2846 0.5859 1
Co Co15 1 0.2470 0.7860 0.4174 1
Co Co16 1 0.5039 0.7851 0.6714 1
Co Co17 1 0.7455 0.2858 0.0852 1
Co Co18 1 0.7461 0.7856 0.9125 1
Co Co19 1 0.9999 0.7854 0.1679 1
Sn Sn20 1 0.0018 0.5078 0.3376 1
Sn Sn21 1 0.5035 0.0080 0.1630 1
Sn Sn22 1 0.5082 0.5108 0.8353 1
Sn Sn23 1 0.9996 0.0068 0.6647 1
O O24 1 0.0009 0.8985 0.8412 1
O O25 1 0.0028 0.6929 0.9918 1
O O26 1 0.0036 0.1936 0.0009 1
O O27 1 0.0042 0.1703 0.5147 1
O O28 1 0.2214 0.6621 0.2585 1
O O29 1 0.2223 0.1623 0.7378 1
O O30 1 0.2478 0.8982 0.0717 1
O O31 1 0.2537 0.4067 0.9312 1
O O32 1 0.2566 0.1546 0.2270 1
O O33 1 0.2634 0.8957 0.5804 1
O O34 1 0.2647 0.4014 0.4256 1
O O35 1 0.2792 0.6680 0.7578 1
O O36 1 0.4953 0.3878 0.1665 1
O O37 1 0.4999 0.3943 0.6614 1
O O38 1 0.5003 0.8878 0.8321 1
O O39 1 0.5021 0.1925 0.5010 1
O O40 1 0.5024 0.6714 0.9824 1
O O41 1 0.5049 0.1725 0.0134 1
O O42 1 0.5072 0.8998 0.3396 1
O O43 1 0.5087 0.6928 0.5056 1
O O44 1 0.7234 0.1636 0.2361 1
O O45 1 0.7259 0.6698 0.7590 1
O O46 1 0.7384 0.8958 0.5779 1
O O47 1 0.7508 0.4018 0.4318 1
O O48 1 0.7558 0.1544 0.7283 1
O O49 1 0.7627 0.8950 0.0756 1
O O50 1 0.7660 0.6612 0.2672 1
O O51 1 0.7667 0.4019 0.9243 1
O O52 1 0.9857 0.8925 0.3370 1
O O53 1 0.9897 0.6649 0.4856 1
O O54 1 0.9949 0.3873 0.6664 1
O O55 1 0.9993 0.3950 0.1612 1
] | 0.313 | 0.029 | 0.1491 | 0.0354 |
MP | LiTi2(PO4)3 | data_[Li4Ti8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6174]
_cell_length_b [8.6814]
_cell_length_c [11.9988]
_cell_angle_alpha [89.9398]
_cell_angle_beta [89.5106]
_cell_angle_gamma [89.9097]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTi2(PO4)3]
_chemical_formula_sum '[Li4 Ti8 P12 O48]'
_cell_volume [897.6123]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0698 0.9179 0.2980 1
Li Li1 1 0.0797 0.2985 0.2374 1
Li Li2 1 0.2014 0.2222 0.8202 1
Li Li3 1 0.2994 0.7218 0.6809 1
Ti Ti4 1 0.2469 0.0408 0.6110 1
Ti Ti5 1 0.2514 0.5407 0.8902 1
Ti Ti6 1 0.2584 0.4755 0.3861 1
Ti Ti7 1 0.2633 0.9658 0.1114 1
Ti Ti8 1 0.7400 0.9678 0.3830 1
Ti Ti9 1 0.7469 0.4666 0.1185 1
Ti Ti10 1 0.7479 0.0330 0.8776 1
Ti Ti11 1 0.7523 0.5311 0.6209 1
P P12 1 0.0322 0.7513 0.5067 1
P P13 1 0.1009 0.6163 0.1494 1
P P14 1 0.1035 0.8924 0.8545 1
P P15 1 0.3921 0.1163 0.3511 1
P P16 1 0.3971 0.3912 0.6474 1
P P17 1 0.4704 0.2534 0.9940 1
P P18 1 0.5373 0.7478 0.0032 1
P P19 1 0.6031 0.8835 0.6463 1
P P20 1 0.6100 0.6096 0.3566 1
P P21 1 0.8927 0.1054 0.1433 1
P P22 1 0.8962 0.3847 0.8554 1
P P23 1 0.9641 0.2494 0.4921 1
O O24 1 0.0642 0.1401 0.5667 1
O O25 1 0.0705 0.3184 0.4004 1
O O26 1 0.0744 0.4111 0.8401 1
O O27 1 0.0751 0.1050 0.1438 1
O O28 1 0.1126 0.6287 0.4314 1
O O29 1 0.1346 0.7859 0.1780 1
O O30 1 0.1535 0.5851 0.0270 1
O O31 1 0.1618 0.0132 0.7685 1
O O32 1 0.1662 0.8339 0.5704 1
O O33 1 0.1676 0.7321 0.8197 1
O O34 1 0.1745 0.9383 0.9683 1
O O35 1 0.1877 0.5010 0.2258 1
O O36 1 0.2926 0.0081 0.2775 1
O O37 1 0.3263 0.4365 0.5335 1
O O38 1 0.3323 0.2311 0.6820 1
O O39 1 0.3343 0.3350 0.9326 1
O O40 1 0.3383 0.5122 0.7330 1
O O41 1 0.3486 0.0811 0.4747 1
O O42 1 0.3586 0.2870 0.3250 1
O O43 1 0.3919 0.1301 0.0705 1
O O44 1 0.4258 0.9108 0.6612 1
O O45 1 0.4262 0.8211 0.0914 1
O O46 1 0.4284 0.6080 0.3609 1
O O47 1 0.4389 0.6376 0.9303 1
O O48 1 0.5587 0.3638 0.0694 1
O O49 1 0.5652 0.0827 0.3317 1
O O50 1 0.5742 0.3891 0.6421 1
O O51 1 0.5749 0.1781 0.9058 1
O O52 1 0.6076 0.8714 0.9272 1
O O53 1 0.6302 0.7110 0.6712 1
O O54 1 0.6519 0.9223 0.5257 1
O O55 1 0.6613 0.4959 0.2650 1
O O56 1 0.6630 0.7739 0.3276 1
O O57 1 0.6644 0.6585 0.0631 1
O O58 1 0.6755 0.5597 0.4693 1
O O59 1 0.6909 0.9907 0.7262 1
O O60 1 0.8100 0.4900 0.7729 1
O O61 1 0.8224 0.0583 0.0328 1
O O62 1 0.8354 0.1555 0.4374 1
O O63 1 0.8474 0.4229 0.9751 1
O O64 1 0.8480 0.9917 0.2379 1
O O65 1 0.8500 0.2728 0.1764 1
O O66 1 0.8701 0.2114 0.8300 1
O O67 1 0.8937 0.3723 0.5692 1
O O68 1 0.9232 0.6797 0.5931 1
O O69 1 0.9264 0.8911 0.8597 1
O O70 1 0.9275 0.5836 0.1633 1
O O71 1 0.9512 0.8652 0.4281 1
] | 2.619 | 0.008 | 0.5163 | 0.0128 |
MP | Tb2SO2 | data_[Tb2S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8326]
_cell_length_b [3.8326]
_cell_length_c [6.6459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tb2SO2]
_chemical_formula_sum '[Tb2 S1 O2]'
_cell_volume [84.5432]
_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
[
Tb Tb0 2 0.3333 0.6667 0.2821 1
S S1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6294 1
] | 2.977 | 0.0 | 0.5464 | 0.0 |
MP | CaCdAg2 | data_[Ca2Cd2Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.5384]
_cell_length_b [12.6671]
_cell_length_c [17.9031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaCdAg2]
_chemical_formula_sum '[Ca2 Cd2 Ag4]'
_cell_volume [2616.6764]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
Ag Ag2 4 0.2483 0.0000 0.0000 1
] | 0.58 | 1.171 | 0.2258 | 0.4967 |
MP | CrCoO4 | data_[Cr4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4637]
_cell_length_b [6.0836]
_cell_length_c [4.9513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrCoO4]
_chemical_formula_sum '[Cr4 Co4 O16]'
_cell_volume [315.1846]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0942 0.7500 0.0920 1
Co Co1 4 0.2309 0.2500 0.0266 1
O O2 8 0.1717 0.5309 0.2263 1
O O3 4 0.0597 0.2500 0.8305 1
O O4 4 0.1109 0.7500 0.7620 1
] | 1.623 | 0.058 | 0.4101 | 0.061 |
MP | Na2LiAlH6 | data_[Na4Li2Al2H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1831]
_cell_length_b [5.2350]
_cell_length_c [9.0042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2LiAlH6]
_chemical_formula_sum '[Na4 Li2 Al2 H12]'
_cell_volume [199.7279]
_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 0.2558 0.0260 0.7502 1
Li Li1 2 0.5000 0.0000 0.5000 1
Al Al2 2 0.0000 0.0000 0.0000 1
H H3 4 0.1717 0.0165 0.2351 1
H H4 4 0.2357 0.7319 0.0356 1
H H5 4 0.2997 0.2029 0.0315 1
] | 3.168 | 0.0 | 0.5612 | 0.0 |
MP | HfMgZn2 | data_[Hf2Mg2Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.1694]
_cell_length_b [11.2370]
_cell_length_c [15.8662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfMgZn2]
_chemical_formula_sum '[Hf2 Mg2 Zn4]'
_cell_volume [1991.3809]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.2483 0.5000 0.5000 1
] | 0.271 | 2.255 | 0.1347 | 0.6952 |
MP | SbHO3 | data_[Sb8H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.6249]
_cell_length_b [7.6249]
_cell_length_c [10.0208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SbHO3]
_chemical_formula_sum '[Sb8 H8 O24]'
_cell_volume [582.6036]
_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
[
Sb Sb0 8 0.0000 0.2500 0.1250 1
H H1 8 0.0000 0.0000 0.3076 1
O O2 16 0.1884 0.1884 0.0000 1
O O3 8 0.0000 0.0000 0.2102 1
] | 1.416 | 0.028 | 0.3819 | 0.0345 |
MP | SrMgNiH4 | data_[Sr4Mg4Ni4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.9200]
_cell_length_b [6.9200]
_cell_length_c [6.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SrMgNiH4]
_chemical_formula_sum '[Sr4 Mg4 Ni4 H16]'
_cell_volume [331.3759]
_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 0.1620 0.6620 0.8380 1
Mg Mg1 4 0.1517 0.8483 0.3483 1
Ni Ni2 4 0.0595 0.0595 0.0595 1
H H3 12 0.0444 0.5814 0.2354 1
H H4 4 0.0741 0.4259 0.5741 1
] | 1.812 | 0.0 | 0.4336 | 0.0 |
MP | SrCuF4 | data_[Sr4Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.7564]
_cell_length_b [5.7564]
_cell_length_c [10.6973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SrCuF4]
_chemical_formula_sum '[Sr4 Cu4 F16]'
_cell_volume [354.4646]
_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 0.0000 0.2500 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1691 0.3309 0.1249 1
] | 0.804 | 0.0 | 0.2768 | 0.0 |
MP | Mg2IrN3 | data_[Mg8Ir4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.8232]
_cell_length_b [6.3083]
_cell_length_c [4.3789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Mg2IrN3]
_chemical_formula_sum '[Mg8 Ir4 N12]'
_cell_volume [298.9750]
_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 8 0.1688 0.1651 0.0669 1
Ir Ir1 4 0.0000 0.3230 0.5586 1
N N2 8 0.1564 0.1743 0.5688 1
N N3 4 0.0000 0.3727 0.0980 1
] | 0.074 | 0.221 | 0.0511 | 0.1678 |
MP | Li5Mn9(P2O7)8 | data_[Li5Mn9P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.6857]
_cell_length_b [11.0113]
_cell_length_c [12.6775]
_cell_angle_alpha [100.8929]
_cell_angle_beta [111.0235]
_cell_angle_gamma [108.2836]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn9(P2O7)8]
_chemical_formula_sum '[Li5 Mn9 P16 O56]'
_cell_volume [1126.8932]
_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 0.0238 0.0173 0.9904 1
Li Li1 1 0.1550 0.5201 0.7839 1
Li Li2 1 0.1596 0.5205 0.3111 1
Li Li3 1 0.8395 0.4782 0.6983 1
Li Li4 1 0.8424 0.4810 0.2043 1
Mn Mn5 1 0.0005 0.0007 0.4983 1
Mn Mn6 1 0.2536 0.2586 0.1986 1
Mn Mn7 1 0.2654 0.2682 0.7035 1
Mn Mn8 1 0.3849 0.7839 0.0729 1
Mn Mn9 1 0.3994 0.7905 0.5780 1
Mn Mn10 1 0.6013 0.2094 0.4168 1
Mn Mn11 1 0.6113 0.2132 0.9231 1
Mn Mn12 1 0.7369 0.7321 0.2951 1
Mn Mn13 1 0.7478 0.7470 0.8027 1
P P14 1 0.1026 0.7868 0.8394 1
P P15 1 0.1108 0.7987 0.3438 1
P P16 1 0.2562 0.9444 0.7199 1
P P17 1 0.2617 0.9550 0.2207 1
P P18 1 0.3480 0.2950 0.4861 1
P P19 1 0.3486 0.5431 0.1356 1
P P20 1 0.3509 0.2985 0.9866 1
P P21 1 0.3560 0.5464 0.6295 1
P P22 1 0.6433 0.6977 0.0093 1
P P23 1 0.6472 0.4547 0.3680 1
P P24 1 0.6525 0.4552 0.8666 1
P P25 1 0.6571 0.7076 0.5143 1
P P26 1 0.7398 0.0479 0.7766 1
P P27 1 0.7427 0.0530 0.2745 1
P P28 1 0.8902 0.2029 0.6518 1
P P29 1 0.8972 0.2136 0.1577 1
O O30 1 0.0189 0.1703 0.6118 1
O O31 1 0.0196 0.1868 0.1142 1
O O32 1 0.0400 0.6488 0.2748 1
O O33 1 0.0402 0.6396 0.7642 1
O O34 1 0.1150 0.8846 0.7572 1
O O35 1 0.1204 0.8917 0.2604 1
O O36 1 0.1887 0.0216 0.6371 1
O O37 1 0.2052 0.0409 0.1501 1
O O38 1 0.2361 0.2138 0.5340 1
O O39 1 0.2365 0.2133 0.0280 1
O O40 1 0.2431 0.5865 0.0414 1
O O41 1 0.2484 0.2825 0.3574 1
O O42 1 0.2555 0.2863 0.8553 1
O O43 1 0.2556 0.5878 0.5292 1
O O44 1 0.2627 0.8255 0.1499 1
O O45 1 0.2677 0.4679 0.6900 1
O O46 1 0.2689 0.4648 0.2001 1
O O47 1 0.2719 0.8201 0.6581 1
O O48 1 0.2733 0.8453 0.9407 1
O O49 1 0.2743 0.8564 0.4502 1
O O50 1 0.4110 0.0479 0.8270 1
O O51 1 0.4187 0.4542 0.0708 1
O O52 1 0.4236 0.0342 0.3337 1
O O53 1 0.4253 0.4515 0.5712 1
O O54 1 0.4845 0.7142 0.9823 1
O O55 1 0.4913 0.3238 0.2792 1
O O56 1 0.4980 0.3204 0.7780 1
O O57 1 0.4982 0.2661 0.5104 1
O O58 1 0.5047 0.6761 0.2237 1
O O59 1 0.5055 0.7352 0.4868 1
O O60 1 0.5074 0.2781 0.0131 1
O O61 1 0.5088 0.6791 0.7185 1
O O62 1 0.5773 0.5409 0.9282 1
O O63 1 0.5780 0.9652 0.6646 1
O O64 1 0.5832 0.5506 0.4317 1
O O65 1 0.5897 0.9467 0.1677 1
O O66 1 0.7237 0.1767 0.3333 1
O O67 1 0.7273 0.1440 0.5448 1
O O68 1 0.7276 0.1538 0.0545 1
O O69 1 0.7336 0.5332 0.3065 1
O O70 1 0.7336 0.5338 0.8034 1
O O71 1 0.7354 0.1769 0.8452 1
O O72 1 0.7419 0.7135 0.1412 1
O O73 1 0.7475 0.4097 0.4646 1
O O74 1 0.7537 0.7224 0.6446 1
O O75 1 0.7544 0.7818 0.9653 1
O O76 1 0.7565 0.4129 0.9633 1
O O77 1 0.7699 0.7880 0.4667 1
O O78 1 0.8025 0.9663 0.8499 1
O O79 1 0.8117 0.9786 0.3597 1
O O80 1 0.8802 0.1113 0.7362 1
O O81 1 0.8845 0.1137 0.2379 1
O O82 1 0.9556 0.3598 0.2334 1
O O83 1 0.9599 0.3527 0.7209 1
O O84 1 0.9830 0.8315 0.3850 1
O O85 1 0.9842 0.8187 0.8851 1
] | 0.486 | 0.019 | 0.2012 | 0.0254 |
MP | Na4FeO4 | data_[Na8Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8286]
_cell_length_b [5.8291]
_cell_length_c [8.3723]
_cell_angle_alpha [87.8334]
_cell_angle_beta [71.8209]
_cell_angle_gamma [69.2193]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4FeO4]
_chemical_formula_sum '[Na8 Fe2 O8]'
_cell_volume [251.8206]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0494 0.7244 0.4323 1
Na Na1 2 0.2082 0.7437 0.0190 1
Na Na2 2 0.2404 0.2370 0.1693 1
Na Na3 2 0.4140 0.7838 0.6285 1
Fe Fe4 2 0.4060 0.2797 0.7499 1
O O5 2 0.1714 0.4985 0.6623 1
O O6 2 0.2380 0.1075 0.8984 1
O O7 2 0.3128 0.9718 0.3833 1
O O8 2 0.4366 0.5254 0.1985 1
] | 1.763 | 0.0 | 0.4277 | 0.0 |
MP | NdAgH10C20(N3O4)2 | data_[Nd4Ag4H40C80N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6052]
_cell_length_b [17.4311]
_cell_length_c [9.2112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NdAgH10C20(N3O4)2]
_chemical_formula_sum '[Nd4 Ag4 H40 C80 N24 O32]'
_cell_volume [2117.0078]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.4064 0.7500 1
Ag Ag1 4 0.0000 0.1403 0.7500 1
H H2 8 0.0814 0.2386 0.3760 1
H H3 8 0.1072 0.2258 0.1253 1
H H4 8 0.1693 0.0045 0.7828 1
H H5 8 0.2029 0.4493 0.4844 1
H H6 8 0.2467 0.3172 0.1244 1
C C7 8 0.1103 0.2835 0.6714 1
C C8 8 0.1137 0.1639 0.1276 1
C C9 8 0.1379 0.2026 0.4673 1
C C10 8 0.1404 0.4400 0.1645 1
C C11 8 0.1466 0.0456 0.2058 1
C C12 8 0.1638 0.2185 0.6295 1
C C13 8 0.1836 0.1410 0.4270 1
C C14 8 0.2161 0.3878 0.2920 1
C C15 8 0.2354 0.1722 0.7495 1
C C16 8 0.2415 0.4028 0.4541 1
N N17 8 0.0885 0.1199 0.9995 1
N N18 8 0.1096 0.0446 0.0485 1
N N19 8 0.1510 0.1193 0.2623 1
O O20 8 0.0524 0.3281 0.5602 1
O O21 8 0.0980 0.4920 0.2103 1
O O22 8 0.1233 0.2914 0.8173 1
O O23 8 0.1279 0.4301 0.0208 1
] | 3.01 | 0.216 | 0.549 | 0.165 |
MP | NaGdH2S2O9 | data_[Na3Gd3H6S6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
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_221]
_cell_length_a [6.9900]
_cell_length_b [6.9900]
_cell_length_c [12.8766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [NaGdH2S2O9]
_chemical_formula_sum '[Na3 Gd3 H6 S6 O27]'
_cell_volume [544.8648]
_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 0.4704 0.8333 1
Gd Gd1 3 0.0000 0.4407 0.3333 1
H H2 6 0.0403 0.9380 0.9626 1
S S3 6 0.0117 0.4561 0.0916 1
O O4 6 0.1258 0.6211 0.6502 1
O O5 6 0.1282 0.3888 0.5073 1
O O6 6 0.1310 0.6451 0.1648 1
O O7 6 0.1672 0.4127 0.0308 1
O O8 3 0.0000 0.0938 0.3333 1
] | 2.922 | 0.0 | 0.542 | 0.0 |
MP | LiFeF3 | data_[Li8Fe8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [4.9907]
_cell_length_b [8.7197]
_cell_length_c [10.5895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li8 Fe8 F24]'
_cell_volume [460.8335]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0036 0.2147 0.3999 1
Fe Fe1 8 0.0069 0.0861 0.1371 1
F F2 8 0.1963 0.0952 0.9557 1
F F3 8 0.2264 0.5839 0.1964 1
F F4 4 0.2500 0.2500 0.2236 1
F F5 4 0.2500 0.7500 0.4534 1
] | 3.643 | 0.028 | 0.5949 | 0.0345 |
MP | K2Fe2B2O7 | data_[K6Fe6B6O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.8598]
_cell_length_b [8.8598]
_cell_length_c [8.7062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [K2Fe2B2O7]
_chemical_formula_sum '[K6 Fe6 B6 O21]'
_cell_volume [591.8435]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.3190 0.0000 1
K K1 3 0.0000 0.3523 0.5000 1
Fe Fe2 2 0.0000 0.0000 0.2872 1
Fe Fe3 2 0.3333 0.6667 0.2350 1
Fe Fe4 2 0.3333 0.6667 0.8074 1
B B5 6 0.0015 0.6656 0.2590 1
O O6 6 0.0673 0.8372 0.7822 1
O O7 6 0.1009 0.5871 0.7415 1
O O8 6 0.1748 0.7397 0.3018 1
O O9 2 0.3333 0.6667 0.0212 1
O O10 1 0.0000 0.0000 0.5000 1
] | 2.462 | 0.025 | 0.502 | 0.0315 |
MP | Na2Zn2(TeO3)3 | data_[Na4Zn4Te6O18]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.4163]
_cell_length_b [8.4163]
_cell_length_c [10.2806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Na2Zn2(TeO3)3]
_chemical_formula_sum '[Na4 Zn4 Te6 O18]'
_cell_volume [630.6643]
_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 0.0000 0.0000 0.1241 1
Zn Zn1 4 0.3333 0.6667 0.5916 1
Te Te2 6 0.0228 0.3967 0.2500 1
O O3 12 0.1402 0.7219 0.6066 1
O O4 6 0.1221 0.8655 0.2500 1
] | 2.969 | 0.22 | 0.5458 | 0.1673 |
MP | Nd2O3 | data_[Nd32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.1811]
_cell_length_b [11.1811]
_cell_length_c [11.1811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Nd2O3]
_chemical_formula_sum '[Nd32 O48]'
_cell_volume [1397.8193]
_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
[
Nd Nd0 24 0.0000 0.2500 0.4692 1
Nd Nd1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1094 0.1496 0.6214 1
] | 3.708 | 0.0 | 0.5992 | 0.0 |
MP | AsXe2F9 | data_[As12Xe24F108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.9945]
_cell_length_b [9.0833]
_cell_length_c [15.8953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AsXe2F9]
_chemical_formula_sum '[As12 Xe24 F108]'
_cell_volume [3155.8362]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 8 0.0861 0.2623 0.1624 1
As As1 4 0.2500 0.2500 0.0000 1
Xe Xe2 8 0.0559 0.2043 0.6968 1
Xe Xe3 8 0.1113 0.3827 0.4514 1
Xe Xe4 8 0.2199 0.0489 0.6716 1
F F5 8 0.0240 0.3496 0.0491 1
F F6 8 0.0361 0.2034 0.1942 1
F F7 8 0.0628 0.4376 0.8730 1
F F8 8 0.0710 0.0972 0.0904 1
F F9 8 0.1014 0.4267 0.2349 1
F F10 8 0.1081 0.2505 0.6486 1
F F11 8 0.1364 0.3213 0.1315 1
F F12 8 0.1481 0.1737 0.2757 1
F F13 8 0.1624 0.8240 0.0248 1
F F14 8 0.1788 0.1674 0.9547 1
F F15 8 0.2125 0.4208 0.9449 1
F F16 8 0.2284 0.5797 0.2033 1
F F17 8 0.2391 0.2035 0.8814 1
F F18 4 0.0000 0.1324 0.7500 1
] | 1.596 | 0.0 | 0.4065 | 0.0 |
MP | Li5MnO4 | data_[Li40Mn8O32]
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 [P4_2/nmc]
_cell_length_a [12.8042]
_cell_length_b [12.8042]
_cell_length_c [4.7017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li5MnO4]
_chemical_formula_sum '[Li40 Mn8 O32]'
_cell_volume [770.8409]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.1068 0.3598 0.5565 1
Li Li1 8 0.1281 0.1281 0.5000 1
Li Li2 8 0.2360 0.2360 0.0000 1
Li Li3 4 0.0000 0.5000 0.1080 1
Li Li4 2 0.0000 0.0000 0.0000 1
Li Li5 2 0.0000 0.0000 0.5000 1
Mn Mn6 8 0.0000 0.2288 0.0374 1
O O7 16 0.1250 0.2562 0.2622 1
O O8 8 0.0000 0.1238 0.7483 1
O O9 8 0.0000 0.3784 0.8455 1
] | 1.767 | 0.098 | 0.4281 | 0.0914 |
MP | Ca6MnN5 | data_[Ca12Mn2N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.2331]
_cell_length_b [6.2331]
_cell_length_c [12.3520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ca6MnN5]
_chemical_formula_sum '[Ca12 Mn2 N10]'
_cell_volume [415.6036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 12 0.0000 0.3944 0.6183 1
Mn Mn1 2 0.0000 0.0000 0.2500 1
N N2 6 0.0000 0.2862 0.2500 1
N N3 4 0.3333 0.6667 0.0000 1
] | 0.732 | 0.0 | 0.2614 | 0.0 |
MP | RbV2PO11 | data_[Rb4V8P4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1005]
_cell_length_b [10.8042]
_cell_length_c [12.5869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbV2PO11]
_chemical_formula_sum '[Rb4 V8 P4 O44]'
_cell_volume [965.6123]
_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 0.2324 0.7368 0.7928 1
V V1 4 0.0195 0.2746 0.9959 1
V V2 4 0.2187 0.9968 0.0899 1
P P3 4 0.2398 0.0809 0.8536 1
O O4 4 0.0510 0.1086 0.0871 1
O O5 4 0.0538 0.9031 0.5760 1
O O6 4 0.0685 0.1701 0.8697 1
O O7 4 0.0740 0.8434 0.3680 1
O O8 4 0.1353 0.8252 0.0935 1
O O9 4 0.1774 0.1902 0.5826 1
O O10 4 0.2287 0.0198 0.7441 1
O O11 4 0.2299 0.9730 0.9342 1
O O12 4 0.2431 0.5623 0.1175 1
O O13 4 0.2485 0.4277 0.7150 1
O O14 4 0.2492 0.6990 0.5180 1
] | 0.607 | 0.343 | 0.2325 | 0.2292 |
MP | Be3P2 | data_[Be48P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.1930]
_cell_length_b [10.1930]
_cell_length_c [10.1930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Be3P2]
_chemical_formula_sum '[Be48 P32]'
_cell_volume [1059.0097]
_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
[
Be Be0 48 0.1211 0.1300 0.6259 1
P P1 24 0.0000 0.2500 0.4944 1
P P2 8 0.2500 0.2500 0.2500 1
] | 0.889 | 0.0 | 0.2939 | 0.0 |
MP | Cs2NaAlF6 | data_[Cs12Na6Al6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2769]
_cell_length_b [6.2769]
_cell_length_c [30.3891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2NaAlF6]
_chemical_formula_sum '[Cs12 Na6 Al6 F36]'
_cell_volume [1036.8943]
_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
[
Cs Cs0 6 0.0000 0.0000 0.2195 1
Cs Cs1 6 0.0000 0.0000 0.3719 1
Na Na2 6 0.0000 0.0000 0.0979 1
Al Al3 3 -0.0000 -0.0000 0.5000 1
Al Al4 3 0.0000 0.0000 0.0000 1
F F5 18 0.0523 0.5262 0.2015 1
F F6 18 0.0606 0.5303 0.6305 1
] | 6.697 | 0.0 | 0.747 | 0.0 |
MP | H5NO | data_[H80N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9442]
_cell_length_b [19.2929]
_cell_length_c [6.9980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5NO]
_chemical_formula_sum '[H80 N16 O16]'
_cell_volume [937.5525]
_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
[
H H0 8 0.0288 0.5361 0.8359 1
H H1 8 0.0418 0.1959 0.5884 1
H H2 8 0.0552 0.1208 0.0712 1
H H3 8 0.1138 0.6914 0.7337 1
H H4 8 0.1252 0.7434 0.3872 1
H H5 8 0.1351 0.0451 0.8294 1
H H6 8 0.1575 0.5171 0.1670 1
H H7 8 0.2351 0.6507 0.0147 1
H H8 8 0.2363 0.0934 0.5441 1
H H9 8 0.2456 0.6256 0.3334 1
N N10 8 0.0988 0.7045 0.8747 1
N N11 8 0.1162 0.0334 0.6876 1
O O12 8 0.1956 0.1136 0.0928 1
O O13 8 0.1975 0.6313 0.4673 1
] | 4.702 | 0.0 | 0.6578 | 0.0 |
MP | LiBi(BO3)2 | data_[Li3Bi3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [R-3]
_cell_length_a [4.8785]
_cell_length_b [4.8785]
_cell_length_c [15.6749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiBi(BO3)2]
_chemical_formula_sum '[Li3 Bi3 B6 O18]'
_cell_volume [323.0788]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 0.0000 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.0000 1
B B2 6 0.0000 0.0000 0.2545 1
O O3 18 0.0010 0.7168 0.2529 1
] | 1.364 | 0.032 | 0.3743 | 0.0383 |
MP | La2Au5F21 | data_[La8Au20F84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.5399]
_cell_length_b [8.5399]
_cell_length_c [26.6591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [La2Au5F21]
_chemical_formula_sum '[La8 Au20 F84]'
_cell_volume [1944.2359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0516 0.5713 0.7518 1
Au Au1 8 0.0957 0.8554 0.4059 1
Au Au2 8 0.1792 0.7959 0.6108 1
Au Au3 4 0.0646 0.9354 0.2500 1
F F4 8 0.0232 0.1413 0.6413 1
F F5 8 0.0413 0.6878 0.4540 1
F F6 8 0.0534 0.6818 0.5607 1
F F7 8 0.0642 0.7057 0.2521 1
F F8 8 0.0674 0.1661 0.2500 1
F F9 8 0.0675 0.6843 0.6641 1
F F10 8 0.0808 0.2020 0.8645 1
F F11 8 0.0826 0.7251 0.0508 1
F F12 8 0.0832 0.7007 0.8395 1
F F13 8 0.0905 0.7166 0.9442 1
F F14 4 0.2256 0.2256 0.5000 1
] | 1.713 | 0.0 | 0.4215 | 0.0 |
MP | Li2MnCO4 | data_[Li8Mn4C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8548]
_cell_length_b [5.1200]
_cell_length_c [11.0410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2MnCO4]
_chemical_formula_sum '[Li8 Mn4 C4 O16]'
_cell_volume [385.6522]
_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 0.1179 0.1533 0.2859 1
Li Li1 4 0.2193 0.1851 0.5708 1
Mn Mn2 4 0.4847 0.6462 0.6564 1
C C3 4 0.1866 0.6868 0.4358 1
O O4 4 0.0600 0.7012 0.8567 1
O O5 4 0.2237 0.0637 0.9275 1
O O6 4 0.2763 0.6762 0.0232 1
O O7 4 0.3553 0.1734 0.2103 1
] | 2.268 | 0.112 | 0.4833 | 0.1012 |
MP | Ba2CaI6 | data_[Ba4Ca2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.8983]
_cell_length_b [7.8983]
_cell_length_c [15.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba2CaI6]
_chemical_formula_sum '[Ba4 Ca2 I12]'
_cell_volume [956.1874]
_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 4 0.0000 0.0000 0.3343 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
I I2 8 0.1887 0.8113 0.1546 1
I I3 4 0.2133 0.7867 0.5000 1
] | 3.797 | 0.04 | 0.605 | 0.0456 |
MP | LiMnH4(SO5)2 | data_[Li2Mn2H8S4O20]
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
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]
_cell_length_a [5.3340]
_cell_length_b [12.8449]
_cell_length_c [5.5427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMnH4(SO5)2]
_chemical_formula_sum '[Li2 Mn2 H8 S4 O20]'
_cell_volume [373.4405]
_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 0.0105 0.6164 0.5825 1
Mn Mn1 2 0.2549 0.9976 0.0051 1
H H2 2 0.0734 0.8533 0.6869 1
H H3 2 0.2400 0.2039 0.0970 1
H H4 2 0.2583 0.7987 0.9122 1
H H5 2 0.4298 0.1507 0.3180 1
S S6 2 0.1814 0.3810 0.7715 1
S S7 2 0.3169 0.6159 0.2261 1
O O8 2 0.0644 0.9487 0.2480 1
O O9 2 0.1057 0.5408 0.2394 1
O O10 2 0.1380 0.3145 0.5536 1
O O11 2 0.2260 0.3224 0.0010 1
O O12 2 0.2277 0.8651 0.8186 1
O O13 2 0.2648 0.6733 0.9928 1
O O14 2 0.2663 0.1377 0.1980 1
O O15 2 0.3403 0.6820 0.4472 1
O O16 2 0.3879 0.4584 0.7648 1
O O17 2 0.4281 0.0594 0.7535 1
] | 1.036 | 0.028 | 0.3213 | 0.0345 |
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