Dataset Viewer
Material ID
stringlengths 6
10
| Reduced Formula
stringlengths 1
15
| CIF
stringlengths 808
1.48k
| SLME
stringlengths 3
6
| norm_SLME
stringlengths 3
6
|
|---|---|---|---|---|
mp-1106089
|
Ba2InGaO5
|
data_[Ba8In4Ga4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.7858]
_cell_length_b [6.2101]
_cell_length_c [6.0130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ba2InGaO5]
_chemical_formula_sum '[Ba8 In4 Ga4 O20]'
_cell_volume [589.4557]
_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 0.1188 0.0063 0.4815 1
In In1 4 0.0000 0.0000 0.9836 1
Ga Ga2 4 0.2500 0.5652 0.4881 1
O O3 8 0.0107 0.7499 0.7342 1
O O4 8 0.1462 0.0701 0.9888 1
O O5 4 0.2500 0.7402 0.7468 1
]
|
2.121
|
0.0639
|
mp-23444
|
AsCl2F3
|
data_[As4Cl8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.6519]
_cell_length_b [8.6519]
_cell_length_c [6.2106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [AsCl2F3]
_chemical_formula_sum '[As4 Cl8 F12]'
_cell_volume [464.8964]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.0000 0.0000 0.0000 1
As As1 2 0.0000 0.5000 0.3239 1
Cl Cl2 8 0.0369 0.8099 0.8044 1
F F3 8 0.0677 0.6905 0.3263 1
F F4 2 0.0000 0.5000 0.0451 1
F F5 2 0.0000 0.5000 0.6064 1
]
|
0.0
|
0.0
|
mp-10809
|
AgSnF6
|
data_[Ag1Sn1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1172]
_cell_length_b [5.1787]
_cell_length_c [5.6325]
_cell_angle_alpha [65.4635]
_cell_angle_beta [89.1641]
_cell_angle_gamma [60.9420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgSnF6]
_chemical_formula_sum '[Ag1 Sn1 F6]'
_cell_volume [115.3616]
_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
[
Ag Ag0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.5000 0.0000 0.5000 1
F F2 2 0.1160 0.1417 0.2644 1
F F3 2 0.2518 0.1650 0.7400 1
F F4 2 0.4376 0.4386 0.2788 1
]
|
3.881
|
0.1169
|
mp-638686
|
AgNO3
|
data_[Ag8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9021]
_cell_length_b [7.2029]
_cell_length_c [10.0138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AgNO3]
_chemical_formula_sum '[Ag8 N8 O24]'
_cell_volume [497.8321]
_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
[
Ag Ag0 8 0.1132 0.5248 0.6192 1
N N1 8 0.1231 0.6361 0.9030 1
O O2 8 0.0044 0.7157 0.8267 1
O O3 8 0.1277 0.6724 0.0269 1
O O4 8 0.2378 0.5168 0.8556 1
]
|
0.046
|
0.0014
|
mp-540872
|
AgSbO3
|
data_[Ag16Sb16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2814]
_cell_length_b [10.2814]
_cell_length_c [10.2814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [AgSbO3]
_chemical_formula_sum '[Ag16 Sb16 O48]'
_cell_volume [1086.8323]
_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
[
Ag Ag0 16 0.1250 0.1250 0.6250 1
Sb Sb1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.1996 1
]
|
6.019
|
0.1813
|
mp-30126
|
Ba(BS2)2
|
data_[Ba4B8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7632]
_cell_length_b [15.8458]
_cell_length_c [6.0647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba(BS2)2]
_chemical_formula_sum '[Ba4 B8 S16]'
_cell_volume [610.2459]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0458 0.1538 0.9589 1
B B1 4 0.2334 0.3671 0.8730 1
B B2 4 0.4752 0.0189 0.5596 1
S S3 4 0.0688 0.3653 0.0560 1
S S4 4 0.2287 0.4502 0.6663 1
S S5 4 0.2993 0.0125 0.7471 1
S S6 4 0.4242 0.7151 0.4211 1
]
|
0.185
|
0.0056
|
mp-3359
|
Ba2SnO4
|
data_[Ba4Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1718]
_cell_length_b [4.1718]
_cell_length_c [13.3974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2SnO4]
_chemical_formula_sum '[Ba4 Sn2 O8]'
_cell_volume [233.1651]
_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 0.3540 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1547 1
O O3 4 0.0000 0.5000 0.0000 1
]
|
0.0
|
0.0
|
mp-540912
|
As3Ir
|
data_[As24Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.5186]
_cell_length_b [8.5186]
_cell_length_c [8.5186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [As3Ir]
_chemical_formula_sum '[As24 Ir8]'
_cell_volume [618.1748]
_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
[
As As0 24 0.0000 0.3479 0.1451 1
Ir Ir1 8 0.2500 0.2500 0.2500 1
]
|
22.187
|
0.6684
|
mp-560717
|
Ag2CO3
|
data_[Ag12C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [9.2818]
_cell_length_b [9.2818]
_cell_length_c [6.0789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Ag2CO3]
_chemical_formula_sum '[Ag12 C6 O18]'
_cell_volume [453.5404]
_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
[
Ag Ag0 6 0.0179 0.6687 0.4950 1
Ag Ag1 6 0.0309 0.3340 0.2819 1
C C2 2 0.0000 0.0000 0.3778 1
C C3 2 0.3333 0.6667 0.2130 1
C C4 2 0.3333 0.6667 0.7270 1
O O5 6 0.0781 0.9183 0.8773 1
O O6 6 0.1735 0.5922 0.2135 1
O O7 6 0.2376 0.7307 0.7287 1
]
|
6.668
|
0.2009
|
mp-558894
|
Ba4Ti2PtO10
|
data_[Ba16Ti8Pt4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.8495]
_cell_length_b [13.5868]
_cell_length_c [13.3186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba4Ti2PtO10]
_chemical_formula_sum '[Ba16 Ti8 Pt4 O40]'
_cell_volume [1058.5085]
_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 0.0000 0.0292 0.6421 1
Ba Ba1 8 0.0000 0.2344 0.8998 1
Ti Ti2 8 0.0000 0.1388 0.1553 1
Pt Pt3 4 0.0000 0.0000 0.0000 1
O O4 16 0.2256 0.1086 0.0399 1
O O5 8 0.0000 0.0361 0.8487 1
O O6 8 0.0000 0.2297 0.6410 1
O O7 8 0.2500 0.1278 0.2500 1
]
|
0.771
|
0.0232
|
mp-560745
|
AuN5O14
|
data_[Au2N10O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
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 [7.6696]
_cell_length_b [8.0544]
_cell_length_c [9.2893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AuN5O14]
_chemical_formula_sum '[Au2 N10 O28]'
_cell_volume [504.0318]
_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
[
Au Au0 2 0.0000 0.0000 0.0000 1
N N1 4 0.1380 0.5711 0.2709 1
N N2 4 0.3088 0.2424 0.1414 1
N N3 2 0.5000 0.0000 0.5000 1
O O4 4 0.0238 0.0432 0.7002 1
O O5 4 0.1745 0.6129 0.4242 1
O O6 4 0.2295 0.6555 0.2197 1
O O7 4 0.2354 0.1118 0.1865 1
O O8 4 0.2488 0.2329 0.4947 1
O O9 4 0.3879 0.5983 0.9874 1
O O10 4 0.4329 0.1756 0.7548 1
]
|
1.994
|
0.0601
|
mp-1190325
|
Ag2P2PdO7
|
data_[Ag8P8Pd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0199]
_cell_length_b [5.8104]
_cell_length_c [8.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ag2P2PdO7]
_chemical_formula_sum '[Ag8 P8 Pd4 O28]'
_cell_volume [692.0896]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.2344 0.1409 0.2937 1
P P1 8 0.1009 0.3424 0.8421 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
O O3 8 0.1039 0.2072 0.0050 1
O O4 8 0.1056 0.1865 0.6950 1
O O5 8 0.1787 0.4799 0.4047 1
O O6 4 0.0000 0.4738 0.7500 1
]
|
2.29
|
0.069
|
mp-1190454
|
BaHgAs2O7
|
data_[Ba2Hg2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9470]
_cell_length_b [7.6260]
_cell_length_c [7.9761]
_cell_angle_alpha [101.6185]
_cell_angle_beta [90.9542]
_cell_angle_gamma [96.9032]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaHgAs2O7]
_chemical_formula_sum '[Ba2 Hg2 As4 O14]'
_cell_volume [351.4375]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2954 0.7269 0.0674 1
Hg Hg1 2 0.3061 0.8329 0.5990 1
As As2 2 0.1920 0.2289 0.1915 1
As As3 2 0.2148 0.3325 0.6067 1
O O4 2 0.0527 0.7704 0.3687 1
O O5 2 0.0697 0.8973 0.8269 1
O O6 2 0.2173 0.3596 0.0428 1
O O7 2 0.2194 0.3835 0.3952 1
O O8 2 0.2823 0.5391 0.7321 1
O O9 2 0.4084 0.0967 0.1814 1
O O10 2 0.4159 0.1882 0.6176 1
]
|
1.463
|
0.0441
|
mp-31627
|
Ba2NbCrO6
|
data_[Ba8Nb4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7818]
_cell_length_b [5.7818]
_cell_length_c [18.9758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba2NbCrO6]
_chemical_formula_sum '[Ba8 Nb4 Cr4 O24]'
_cell_volume [549.3690]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.3587 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Ba Ba2 2 0.3333 0.6667 0.7500 1
Nb Nb3 4 0.3333 0.6667 0.5646 1
Cr Cr4 4 0.0000 0.0000 0.1819 1
O O5 12 0.1686 0.3372 0.6218 1
O O6 6 0.0000 0.5000 0.0000 1
O O7 6 0.1484 0.2968 0.2500 1
]
|
2.697
|
0.0813
|
mp-29812
|
Ba2CoCl6
|
data_[Ba8Co4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2334]
_cell_length_b [8.1898]
_cell_length_c [15.8615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2CoCl6]
_chemical_formula_sum '[Ba8 Co4 Cl24]'
_cell_volume [976.9563]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0664 0.6095 0.2050 1
Ba Ba1 4 0.4732 0.7201 0.0955 1
Co Co2 4 0.2005 0.1429 0.0677 1
Cl Cl3 4 0.1277 0.6457 0.5727 1
Cl Cl4 4 0.1409 0.2333 0.1972 1
Cl Cl5 4 0.2130 0.0792 0.5387 1
Cl Cl6 4 0.2502 0.0716 0.9301 1
Cl Cl7 4 0.2861 0.6010 0.8664 1
Cl Cl8 4 0.4958 0.5805 0.2969 1
]
|
0.113
|
0.0034
|
mp-17470
|
Ba3(SnAs2)2
|
data_[Ba12Sn8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1619]
_cell_length_b [20.0704]
_cell_length_c [8.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3(SnAs2)2]
_chemical_formula_sum '[Ba12 Sn8 As16]'
_cell_volume [1215.2419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2125 0.6830 0.0088 1
Ba Ba1 4 0.2581 0.5640 0.5116 1
Ba Ba2 4 0.2618 0.0602 0.5062 1
Sn Sn3 4 0.2105 0.1237 0.0249 1
Sn Sn4 4 0.3152 0.2418 0.9005 1
As As5 4 0.0022 0.0554 0.7511 1
As As6 4 0.0382 0.1828 0.2158 1
As As7 4 0.4913 0.7000 0.7855 1
As As8 4 0.4963 0.0650 0.2447 1
]
|
30.034
|
0.9049
|
mp-707138
|
Ag2PHO4
|
data_[Ag6P3H3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_112]
_cell_length_a [6.2826]
_cell_length_b [6.2826]
_cell_length_c [9.0898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [151]
_chemical_formula_structural [Ag2PHO4]
_chemical_formula_sum '[Ag6 P3 H3 O12]'
_cell_volume [310.7190]
_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
[
Ag Ag0 3 0.1522 0.0761 0.0000 1
Ag Ag1 3 0.2022 0.4044 0.6667 1
P P2 3 0.5127 0.0254 0.6667 1
H H3 3 0.6405 0.3595 0.8333 1
O O4 6 0.1368 0.4057 0.9163 1
O O5 6 0.4651 0.1931 0.7736 1
]
|
1.177
|
0.0355
|
mp-11659
|
BaTi(BO3)2
|
data_[Ba3Ti3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
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 [5.0743]
_cell_length_b [5.0743]
_cell_length_c [16.8183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaTi(BO3)2]
_chemical_formula_sum '[Ba3 Ti3 B6 O18]'
_cell_volume [375.0261]
_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
Ti Ti1 3 -0.0000 0.0000 0.5000 1
B B2 6 0.0000 0.0000 0.2328 1
O O3 18 0.0245 0.4627 0.9025 1
]
|
0.011
|
0.0003
|
mp-1191267
|
AgClO4
|
data_[Ag4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9302]
_cell_length_b [5.7219]
_cell_length_c [7.3709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgClO4]
_chemical_formula_sum '[Ag4 Cl4 O16]'
_cell_volume [334.4613]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.1929 0.2500 0.2995 1
Cl Cl1 4 0.0459 0.2500 0.8237 1
O O2 8 0.0518 0.0402 0.7066 1
O O3 4 0.1101 0.7500 0.0724 1
O O4 4 0.1929 0.2500 0.9437 1
]
|
0.0
|
0.0
|
mp-31268
|
AlBiBr6
|
data_[Al2Bi2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8648]
_cell_length_b [7.8767]
_cell_length_c [9.8098]
_cell_angle_alpha [102.4468]
_cell_angle_beta [104.3658]
_cell_angle_gamma [98.8316]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlBiBr6]
_chemical_formula_sum '[Al2 Bi2 Br12]'
_cell_volume [560.9336]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3156 0.7133 0.1528 1
Bi Bi1 2 0.1947 0.5176 0.7048 1
Br Br2 2 0.0674 0.3013 0.4092 1
Br Br3 2 0.1487 0.8057 0.3045 1
Br Br4 2 0.2462 0.4147 0.0407 1
Br Br5 2 0.2627 0.8494 0.9612 1
Br Br6 2 0.3818 0.1954 0.7093 1
Br Br7 2 0.4528 0.7009 0.6405 1
]
|
0.891
|
0.0268
|
mp-9745
|
Ba3NaRuO6
|
data_[Ba18Na6Ru6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.2564]
_cell_length_b [10.2564]
_cell_length_c [12.0675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3NaRuO6]
_chemical_formula_sum '[Ba18 Na6 Ru6 O36]'
_cell_volume [1099.3416]
_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
[
Ba Ba0 18 0.0000 0.3569 0.2500 1
Na Na1 6 0.0000 0.0000 0.2500 1
Ru Ru2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0176 0.8503 0.9018 1
]
|
1.261
|
0.038
|
mp-1103510
|
Al2HgSe4
|
data_[Al16Hg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8535]
_cell_length_b [10.8535]
_cell_length_c [10.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2HgSe4]
_chemical_formula_sum '[Al16 Hg8 Se32]'
_cell_volume [1278.5302]
_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
[
Al Al0 16 0.1250 0.1250 0.6250 1
Hg Hg1 8 0.0000 0.0000 0.0000 1
Se Se2 32 0.1108 0.1108 0.3892 1
]
|
28.051
|
0.8451
|
mp-4009
|
BaPdS2
|
data_[Ba4Pd4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.8342]
_cell_length_b [10.7954]
_cell_length_c [5.6590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaPdS2]
_chemical_formula_sum '[Ba4 Pd4 S8]'
_cell_volume [417.5115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3485 0.7500 1
Pd Pd1 4 0.0000 0.0000 0.0000 1
S S2 8 0.2355 0.0943 0.7500 1
]
|
13.533
|
0.4077
|
mp-7251
|
Ba2YNbO6
|
data_[Ba8Y4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5648]
_cell_length_b [8.5648]
_cell_length_c [8.5648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2YNbO6]
_chemical_formula_sum '[Ba8 Y4 Nb4 O24]'
_cell_volume [628.2808]
_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 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2634 1
]
|
0.0
|
0.0
|
mp-1191037
|
AgAs(SeF2)3
|
data_[Ag4As4Se12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4875]
_cell_length_b [16.0122]
_cell_length_c [5.4422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgAs(SeF2)3]
_chemical_formula_sum '[Ag4 As4 Se12 F24]'
_cell_volume [825.8934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.5000 1
Ag Ag1 2 0.0000 0.5000 0.0000 1
As As2 4 0.0000 0.1742 0.0000 1
Se Se3 8 0.1073 0.3862 0.3984 1
Se Se4 4 0.2223 0.5000 0.6147 1
F F5 8 0.1014 0.1705 0.2812 1
F F6 8 0.1091 0.2520 0.8819 1
F F7 8 0.1117 0.0937 0.8837 1
]
|
5.58
|
0.1681
|
mp-27365
|
BaBiSe3
|
data_[Ba8Bi8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.4792]
_cell_length_b [16.3764]
_cell_length_c [17.0976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaBiSe3]
_chemical_formula_sum '[Ba8 Bi8 Se24]'
_cell_volume [1254.1615]
_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 4 0.2152 0.6078 0.4097 1
Ba Ba1 4 0.2410 0.4640 0.1692 1
Bi Bi2 4 0.2379 0.7833 0.7972 1
Bi Bi3 4 0.2405 0.8719 0.0307 1
Se Se4 4 0.1495 0.2085 0.8139 1
Se Se5 4 0.1582 0.7346 0.5695 1
Se Se6 4 0.1962 0.3217 0.5946 1
Se Se7 4 0.2248 0.3997 0.3676 1
Se Se8 4 0.2310 0.9328 0.7285 1
Se Se9 4 0.2352 0.9747 0.4721 1
]
|
28.256
|
0.8513
|
mp-1078693
|
BaCdSbF
|
data_[Ba2Cd2Sb2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.6326]
_cell_length_b [4.6326]
_cell_length_c [9.8064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaCdSbF]
_chemical_formula_sum '[Ba2 Cd2 Sb2 F2]'
_cell_volume [210.4572]
_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 0.6405 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.5000 0.1846 1
F F3 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
0.0
|
mp-10089
|
Ba5Sb4
|
data_[Ba20Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [18.0212]
_cell_length_b [9.1439]
_cell_length_c [9.1884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba5Sb4]
_chemical_formula_sum '[Ba20 Sb16]'
_cell_volume [1514.1130]
_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 16 0.1461 0.1685 0.6644 1
Ba Ba1 4 0.0000 0.0000 0.0000 1
Sb Sb2 8 0.0000 0.1124 0.3875 1
Sb Sb3 8 0.1982 0.0000 0.0000 1
]
|
16.247
|
0.4895
|
mp-13740
|
AgAsS2
|
data_[Ag18As18S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.9806]
_cell_length_b [13.9806]
_cell_length_c [9.7890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AgAsS2]
_chemical_formula_sum '[Ag18 As18 S36]'
_cell_volume [1656.9981]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 18 0.0038 0.4151 0.3183 1
As As1 18 0.0448 0.1664 0.2958 1
S S2 18 0.0229 0.4398 0.8253 1
S S3 18 0.0426 0.1629 0.8151 1
]
|
12.239
|
0.3687
|
mp-23426
|
Al4Bi2O9
|
data_[Al8Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.7044]
_cell_length_b [8.1349]
_cell_length_c [5.6921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Al4Bi2O9]
_chemical_formula_sum '[Al8 Bi4 O18]'
_cell_volume [356.7483]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.5000 0.2605 1
Al Al1 4 0.1484 0.8385 0.5000 1
Bi Bi2 4 0.1684 0.1667 0.0000 1
O O3 8 0.1251 0.7068 0.2511 1
O O4 4 0.1381 0.4141 0.5000 1
O O5 4 0.1436 0.4333 0.0000 1
O O6 2 0.0000 0.0000 0.5000 1
]
|
0.02
|
0.0006
|
mp-561350
|
AlBiSCl4
|
data_[Al8Bi8S8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [12.1280]
_cell_length_b [12.1280]
_cell_length_c [11.3652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [AlBiSCl4]
_chemical_formula_sum '[Al8 Bi8 S8 Cl32]'
_cell_volume [1671.7018]
_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
[
Al Al0 8 0.0749 0.1952 0.7858 1
Bi Bi1 8 0.0600 0.3479 0.1326 1
S S2 8 0.0541 0.3612 0.3722 1
Cl Cl3 8 0.0537 0.3582 0.8670 1
Cl Cl4 8 0.0811 0.8650 0.7295 1
Cl Cl5 8 0.1014 0.8437 0.0762 1
Cl Cl6 8 0.1844 0.1993 0.6348 1
]
|
0.394
|
0.0119
|
mp-6647
|
BaYAgSe3
|
data_[Ba4Y4Ag4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2969]
_cell_length_b [14.3423]
_cell_length_c [10.8131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaYAgSe3]
_chemical_formula_sum '[Ba4 Y4 Ag4 Se12]'
_cell_volume [666.3751]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2488 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.4696 0.7500 1
Se Se3 8 0.0000 0.3645 0.5501 1
Se Se4 4 0.0000 0.0796 0.7500 1
]
|
11.015
|
0.3319
|
mp-11794
|
AlAgO2
|
data_[Al4Ag4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4765]
_cell_length_b [7.0326]
_cell_length_c [5.4863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AlAgO2]
_chemical_formula_sum '[Al4 Ag4 O8]'
_cell_volume [211.2975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0635 0.1245 0.4998 1
Ag Ag1 4 0.0549 0.6350 0.4985 1
O O2 4 0.0308 0.0680 0.1859 1
O O3 4 0.1242 0.6745 0.0637 1
]
|
5.823
|
0.1754
|
mp-570079
|
Al5C3N
|
data_[Al10C6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.3087]
_cell_length_b [3.3087]
_cell_length_c [21.8276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Al5C3N]
_chemical_formula_sum '[Al10 C6 N2]'
_cell_volume [206.9447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.1590 1
Al Al1 2 0.0000 0.0000 0.3475 1
Al Al2 2 0.3333 0.6667 0.0447 1
Al Al3 2 0.3333 0.6667 0.2624 1
Al Al4 2 0.3333 0.6667 0.4528 1
C C5 2 0.0000 0.0000 0.0023 1
C C6 2 0.0000 0.0000 0.2489 1
C C7 2 0.3333 0.6667 0.3658 1
N N8 2 0.3333 0.6667 0.1297 1
]
|
5.727
|
0.1725
|
mp-510724
|
As3Pb5ClO9
|
data_[As6Pb10Cl2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.5967]
_cell_length_b [10.5967]
_cell_length_c [7.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [As3Pb5ClO9]
_chemical_formula_sum '[As6 Pb10 Cl2 O18]'
_cell_volume [690.9282]
_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
[
As As0 6 0.0150 0.4147 0.7500 1
Pb Pb1 6 0.0423 0.7746 0.7500 1
Pb Pb2 4 0.3333 0.6667 0.9884 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0943 0.3704 0.5579 1
O O5 6 0.1493 0.6126 0.7500 1
]
|
0.297
|
0.0089
|
mp-552567
|
Ba2NiMoO6
|
data_[Ba8Ni4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1844]
_cell_length_b [8.1844]
_cell_length_c [8.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2NiMoO6]
_chemical_formula_sum '[Ba8 Ni4 Mo4 O24]'
_cell_volume [548.2362]
_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 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2605 1
]
|
0.549
|
0.0165
|
mp-19188
|
Ba3Mn2O8
|
data_[Ba9Mn6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7301]
_cell_length_b [5.7301]
_cell_length_c [21.5875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3Mn2O8]
_chemical_formula_sum '[Ba9 Mn6 O24]'
_cell_volume [613.8475]
_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 6 0.0000 0.0000 0.2070 1
Ba Ba1 3 -0.0000 -0.0000 0.0000 1
Mn Mn2 6 0.0000 0.0000 0.4075 1
O O3 18 0.0119 0.5059 0.2322 1
O O4 6 0.0000 0.0000 0.3297 1
]
|
2.493
|
0.0751
|
mp-559352
|
Ba4Na(BiO4)3
|
data_[Ba8Na2Bi6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.6993]
_cell_length_b [8.6993]
_cell_length_c [8.6993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ba4Na(BiO4)3]
_chemical_formula_sum '[Ba8 Na2 Bi6 O24]'
_cell_volume [658.3491]
_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 8 0.2500 0.2500 0.2500 1
Na Na1 2 0.0000 0.0000 0.0000 1
Bi Bi2 6 0.0000 0.0000 0.5000 1
O O3 12 0.0000 0.0000 0.2651 1
O O4 12 0.0000 0.2500 0.5000 1
]
|
9.861
|
0.2971
|
mp-7907
|
Al2ZnSe4
|
data_[Al4Zn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.5659]
_cell_length_b [5.5659]
_cell_length_c [10.9134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Al2ZnSe4]
_chemical_formula_sum '[Al4 Zn2 Se8]'
_cell_volume [338.0863]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Al Al1 2 0.0000 0.5000 0.7500 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
Se Se3 8 0.2381 0.2509 0.3687 1
]
|
3.49
|
0.1051
|
mp-4431
|
Ag3AsS3
|
data_[Ag18As6S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.6969]
_cell_length_b [10.6969]
_cell_length_c [9.1825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ag3AsS3]
_chemical_formula_sum '[Ag18 As6 S18]'
_cell_volume [909.9320]
_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
[
Ag Ag0 18 0.0826 0.7082 0.8196 1
As As1 6 0.0000 0.0000 0.3659 1
S S2 18 0.0999 0.2159 0.9857 1
]
|
8.888
|
0.2678
|
mp-22993
|
AgClO4
|
data_[Ag2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.9226]
_cell_length_b [4.9226]
_cell_length_c [6.7176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [AgClO4]
_chemical_formula_sum '[Ag2 Cl2 O8]'
_cell_volume [162.7796]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.5000 1
Cl Cl1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1687 0.1687 0.8732 1
]
|
0.0
|
0.0
|
mp-610430
|
BiBr3
|
data_[Bi4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2907]
_cell_length_b [10.2443]
_cell_length_c [8.2683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiBr3]
_chemical_formula_sum '[Bi4 Br12]'
_cell_volume [586.5802]
_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
[
Bi Bi0 4 0.0293 0.1841 0.1649 1
Br Br1 4 0.2034 0.5593 0.6889 1
Br Br2 4 0.2125 0.5920 0.1681 1
Br Br3 4 0.3165 0.2492 0.9611 1
]
|
1.987
|
0.0599
|
mp-17954
|
BaCu2SnS4
|
data_[Ba3Cu6Sn3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.4365]
_cell_length_b [6.4365]
_cell_length_c [15.8310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [BaCu2SnS4]
_chemical_formula_sum '[Ba3 Cu6 Sn3 S12]'
_cell_volume [567.9871]
_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 0.5736 0.1667 1
Cu Cu1 6 0.0641 0.6302 0.4119 1
Sn Sn2 3 0.0000 0.7050 0.6667 1
S S3 6 0.0604 0.5009 0.7869 1
S S4 6 0.1133 0.3481 0.3308 1
]
|
29.385
|
0.8853
|
mp-17380
|
Ba2Ca(PdO2)3
|
data_[Ba16Ca8Pd24O48]
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
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [8.8996]
_cell_length_b [11.6053]
_cell_length_c [15.2356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba2Ca(PdO2)3]
_chemical_formula_sum '[Ba16 Ca8 Pd24 O48]'
_cell_volume [1573.5752]
_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 0.0000 0.2330 0.0000 1
Ba Ba1 8 0.2500 0.2500 0.2500 1
Ca Ca2 8 0.0000 0.0000 0.3294 1
Pd Pd3 16 0.1583 0.0000 0.1518 1
Pd Pd4 8 0.1747 0.0000 0.5000 1
O O5 32 0.1873 0.1169 0.3984 1
O O6 16 0.0000 0.1174 0.1953 1
]
|
2.993
|
0.0902
|
mp-1193099
|
Ba(YSe2)2
|
data_[Ba4Y8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8191]
_cell_length_b [4.2057]
_cell_length_c [15.1876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(YSe2)2]
_chemical_formula_sum '[Ba4 Y8 Se16]'
_cell_volume [818.8176]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2407 0.2500 0.6645 1
Y Y1 4 0.0644 0.2500 0.8910 1
Y Y2 4 0.0794 0.2500 0.4000 1
Se Se3 4 0.0241 0.7500 0.2832 1
Se Se4 4 0.0846 0.2500 0.0764 1
Se Se5 4 0.1254 0.7500 0.5248 1
Se Se6 4 0.2064 0.7500 0.8373 1
]
|
9.863
|
0.2971
|
mp-18090
|
Ba3TaAs3O
|
data_[Ba12Ta4As12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8076]
_cell_length_b [11.1999]
_cell_length_c [13.6237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3TaAs3O]
_chemical_formula_sum '[Ba12 Ta4 As12 O4]'
_cell_volume [1038.7354]
_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 0.2436 0.0452 0.1311 1
Ba Ba1 4 0.2266 0.7500 0.3717 1
Ta Ta2 4 0.1621 0.7500 0.9546 1
As As3 8 0.2367 0.0568 0.3827 1
As As4 4 0.2278 0.7500 0.1326 1
O O5 4 0.1119 0.2500 0.0530 1
]
|
27.216
|
0.82
|
mp-1189572
|
As2S3
|
data_[As8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8143]
_cell_length_b [8.9569]
_cell_length_c [10.5972]
_cell_angle_alpha [78.7638]
_cell_angle_beta [76.7732]
_cell_angle_gamma [89.9100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [As2S3]
_chemical_formula_sum '[As8 S12]'
_cell_volume [526.4141]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 2 0.0665 0.1393 0.3286 1
As As1 2 0.1798 0.8281 0.1664 1
As As2 2 0.3762 0.6751 0.8301 1
As As3 2 0.3927 0.3590 0.6754 1
S S4 2 0.0599 0.2702 0.6319 1
S S5 2 0.0964 0.0776 0.1267 1
S S6 2 0.2456 0.3760 0.2536 1
S S7 2 0.2550 0.4261 0.8752 1
S S8 2 0.3021 0.7707 0.6285 1
S S9 2 0.4936 0.8776 0.2462 1
]
|
3.502
|
0.1055
|
mp-555269
|
Ag3SbS3
|
data_[Ag12Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9036]
_cell_length_b [15.9673]
_cell_length_c [6.2709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag3SbS3]
_chemical_formula_sum '[Ag12 Sb4 S12]'
_cell_volume [619.9008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0696 0.6899 0.7899 1
Ag Ag1 4 0.4081 0.0990 0.4691 1
Ag Ag2 4 0.4777 0.7429 0.6908 1
Sb Sb3 4 0.1960 0.5515 0.3243 1
S S4 4 0.0523 0.1675 0.3709 1
S S5 4 0.2213 0.5562 0.7322 1
S S6 4 0.4664 0.1360 0.0550 1
]
|
14.961
|
0.4507
|
mp-19096
|
Ba2VO4
|
data_[Ba8V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1656]
_cell_length_b [7.7387]
_cell_length_c [11.6600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2VO4]
_chemical_formula_sum '[Ba8 V4 O16]'
_cell_volume [491.4425]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0267 0.5049 0.8038 1
Ba Ba1 4 0.3164 0.1554 0.0763 1
V V2 4 0.3406 0.7198 0.0819 1
O O3 4 0.1432 0.6782 0.6358 1
O O4 4 0.2483 0.6715 0.4277 1
O O5 4 0.2902 0.0062 0.5825 1
O O6 4 0.3355 0.2418 0.8302 1
]
|
6.544
|
0.1972
|
mp-6977
|
Be3N2
|
data_[Be6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8417]
_cell_length_b [2.8417]
_cell_length_c [9.7468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Be3N2]
_chemical_formula_sum '[Be6 N4]'
_cell_volume [68.1624]
_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
[
Be Be0 4 0.3333 0.6667 0.0785 1
Be Be1 2 0.0000 0.0000 0.2500 1
N N2 2 0.0000 0.0000 0.0000 1
N N3 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
0.0
|
mp-17252
|
BaCu2GeSe4
|
data_[Ba3Cu6Ge3Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.5972]
_cell_length_b [6.5972]
_cell_length_c [16.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [BaCu2GeSe4]
_chemical_formula_sum '[Ba3 Cu6 Ge3 Se12]'
_cell_volume [618.3297]
_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 0.4487 0.6667 1
Cu Cu1 6 0.0775 0.4332 0.4222 1
Ge Ge2 3 0.0000 0.2864 0.1667 1
Se Se3 6 0.0406 0.5321 0.0510 1
Se Se4 6 0.1062 0.7703 0.4975 1
]
|
29.155
|
0.8784
|
mp-1191234
|
BaAl4Se7
|
data_[Ba2Al8Se14]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.6853]
_cell_length_b [6.5792]
_cell_length_c [14.8156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaAl4Se7]
_chemical_formula_sum '[Ba2 Al8 Se14]'
_cell_volume [641.7008]
_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 0.5654 0.3575 0.0461 1
Al Al1 2 0.0019 0.0140 0.0026 1
Al Al2 2 0.0084 0.1601 0.7414 1
Al Al3 2 0.2360 0.3664 0.2248 1
Al Al4 2 0.4916 0.1530 0.7282 1
Se Se5 2 0.0086 0.3631 0.0412 1
Se Se6 2 0.0959 0.4846 0.8191 1
Se Se7 2 0.3252 0.0237 0.3065 1
Se Se8 2 0.3274 0.1031 0.5455 1
Se Se9 2 0.5603 0.4970 0.7776 1
Se Se10 2 0.7910 0.1452 0.5568 1
Se Se11 2 0.8196 0.0208 0.3080 1
]
|
1.611
|
0.0485
|
mp-1183302
|
Ba(GaAs)2
|
data_[Ba4Ga8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5902]
_cell_length_b [9.9394]
_cell_length_c [7.7410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba(GaAs)2]
_chemical_formula_sum '[Ba4 Ga8 As8]'
_cell_volume [528.9951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.4073 0.0915 0.2191 1
Ga Ga1 4 0.0586 0.7056 0.6249 1
Ga Ga2 4 0.0625 0.0081 0.7397 1
As As3 4 0.2107 0.1157 0.5337 1
As As4 4 0.2725 0.6882 0.4467 1
]
|
26.154
|
0.788
|
mp-1288
|
AgO
|
data_[Ag16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.9535]
_cell_length_b [6.9535]
_cell_length_c [9.4008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [AgO]
_chemical_formula_sum '[Ag16 O16]'
_cell_volume [454.5347]
_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
[
Ag Ag0 8 0.0000 0.2500 0.1250 1
Ag Ag1 8 0.0000 0.2500 0.6250 1
O O2 16 0.0849 0.2568 0.3365 1
]
|
24.678
|
0.7435
|
mp-23262
|
Bi2O3
|
data_[Bi8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8720]
_cell_length_b [8.1153]
_cell_length_c [7.4473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi2O3]
_chemical_formula_sum '[Bi8 O12]'
_cell_volume [327.9206]
_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
[
Bi Bi0 4 0.0227 0.1867 0.8670 1
Bi Bi1 4 0.4603 0.5433 0.2238 1
O O2 4 0.2297 0.5318 0.4885 1
O O3 4 0.2642 0.5506 0.8757 1
O O4 4 0.2777 0.2031 0.7081 1
]
|
1.414
|
0.0426
|
mp-1194545
|
Ba2HgS5
|
data_[Ba8Hg4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2766]
_cell_length_b [8.7583]
_cell_length_c [8.4702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2HgS5]
_chemical_formula_sum '[Ba8 Hg4 S20]'
_cell_volume [910.7393]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1890 0.5063 0.6434 1
Hg Hg1 4 0.0087 0.2500 0.9884 1
S S2 8 0.0674 0.0538 0.3062 1
S S3 4 0.0275 0.2500 0.4305 1
S S4 4 0.1767 0.7500 0.9429 1
S S5 4 0.1935 0.2500 0.9104 1
]
|
7.003
|
0.211
|
mp-19085
|
Ba2MnWO6
|
data_[Ba8Mn4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.8775
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3452]
_cell_length_b [8.3452]
_cell_length_c [8.3452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2MnWO6]
_chemical_formula_sum '[Ba8 Mn4 W4 O24]'
_cell_volume [581.1825]
_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 0.2500 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
W W2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2648 1
]
|
0.596
|
0.018
|
mp-20991
|
BaPbO3
|
data_[Ba4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.0384]
_cell_length_b [6.0384]
_cell_length_c [8.7237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaPbO3]
_chemical_formula_sum '[Ba4 Pb4 O12]'
_cell_volume [318.0899]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Pb Pb1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2036 0.7036 0.0000 1
O O3 4 0.0000 0.0000 0.2500 1
]
|
0.04
|
0.0012
|
mp-1541
|
BeSe
|
data_[Be4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.1679]
_cell_length_b [5.1679]
_cell_length_c [5.1679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeSe]
_chemical_formula_sum '[Be4 Se4]'
_cell_volume [138.0231]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.2500 1
]
|
0.0
|
0.0
|
mp-14448
|
Ba2SiTe4
|
data_[Ba4Si2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6100]
_cell_length_b [7.7045]
_cell_length_c [9.7189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2SiTe4]
_chemical_formula_sum '[Ba4 Si2 Te8]'
_cell_volume [539.9355]
_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 0.2200 0.2500 0.5506 1
Ba Ba1 2 0.2762 0.2500 0.0741 1
Si Si2 2 0.2095 0.7500 0.2925 1
Te Te3 4 0.0057 0.5048 0.7687 1
Te Te4 2 0.3738 0.7500 0.5620 1
Te Te5 2 0.4060 0.7500 0.1271 1
]
|
22.101
|
0.6659
|
mp-18702
|
AgPO3
|
data_[Ag8P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [7.3170]
_cell_length_b [5.9775]
_cell_length_c [13.5993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgPO3]
_chemical_formula_sum '[Ag8 P8 O24]'
_cell_volume [523.5448]
_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
[
Ag Ag0 4 0.2675 0.5855 0.5343 1
Ag Ag1 4 0.4930 0.6722 0.8794 1
P P2 4 0.0644 0.1066 0.3887 1
P P3 4 0.2588 0.1944 0.7718 1
O O4 4 0.0210 0.2017 0.9438 1
O O5 4 0.0671 0.1849 0.2763 1
O O6 4 0.1385 0.0452 0.6630 1
O O7 4 0.2544 0.5320 0.9556 1
O O8 4 0.3666 0.0499 0.8735 1
O O9 4 0.3845 0.1402 0.2476 1
]
|
0.027
|
0.0008
|
mp-1550
|
AlP
|
data_[Al4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.4730]
_cell_length_b [5.4730]
_cell_length_c [5.4730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AlP]
_chemical_formula_sum '[Al4 P4]'
_cell_volume [163.9338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
P P1 4 0.2500 0.2500 0.7500 1
]
|
0.159
|
0.0048
|
mp-1008559
|
BP
|
data_[B2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.1883]
_cell_length_b [3.1883]
_cell_length_c [5.2901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BP]
_chemical_formula_sum '[B2 P2]'
_cell_volume [46.5709]
_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 0.3333 0.6667 0.0004 1
P P1 2 0.3333 0.6667 0.3746 1
]
|
0.619
|
0.0186
|
mp-560443
|
AgHg2NO5
|
data_[Ag4Hg8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5064]
_cell_length_b [6.7952]
_cell_length_c [13.0061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgHg2NO5]
_chemical_formula_sum '[Ag4 Hg8 N4 O20]'
_cell_volume [575.0278]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2417 0.2500 0.8469 1
Hg Hg1 8 0.2026 0.0000 0.0978 1
N N2 4 0.1961 0.2500 0.3549 1
O O3 8 0.1348 0.0889 0.3949 1
O O4 4 0.1156 0.2500 0.0185 1
O O5 4 0.1847 0.7500 0.7786 1
O O6 4 0.2001 0.2500 0.6730 1
]
|
9.893
|
0.2981
|
mp-23127
|
Ba2BiSbO6
|
data_[Ba4Bi2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5801]
_cell_length_b [6.1087]
_cell_length_c [6.1566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2BiSbO6]
_chemical_formula_sum '[Ba4 Bi2 Sb2 O12]'
_cell_volume [324.9557]
_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 0.2492 0.0000 0.7452 1
Bi Bi1 2 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0296 0.7340 0.2991 1
O O4 4 0.2314 0.5000 0.7862 1
]
|
0.925
|
0.0279
|
mp-5495
|
Ag2PdO2
|
data_[Ag4Pd2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.0573]
_cell_length_b [4.5961]
_cell_length_c [10.2113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ag2PdO2]
_chemical_formula_sum '[Ag4 Pd2 O4]'
_cell_volume [143.4846]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.3594 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.3629 1
]
|
10.527
|
0.3172
|
mp-17833
|
Ba3GeO
|
data_[Ba12Ge4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7235]
_cell_length_b [10.8336]
_cell_length_c [7.5726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3GeO]
_chemical_formula_sum '[Ba12 Ge4 O4]'
_cell_volume [633.6201]
_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 0.2107 0.0410 0.2899 1
Ba Ba1 4 0.0194 0.2500 0.9216 1
Ge Ge2 4 0.0396 0.7500 0.5131 1
O O3 4 0.0000 0.0000 0.0000 1
]
|
23.429
|
0.7059
|
mp-14653
|
AgSb2F12
|
data_[Ag1Sb2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1024]
_cell_length_b [5.4195]
_cell_length_c [8.5817]
_cell_angle_alpha [76.3862]
_cell_angle_beta [89.1849]
_cell_angle_gamma [66.6246]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgSb2F12]
_chemical_formula_sum '[Ag1 Sb2 F12]'
_cell_volume [210.8720]
_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
[
Ag Ag0 1 0.5000 0.5000 0.5000 1
Sb Sb1 2 0.2647 0.9813 0.7717 1
F F2 2 0.1329 0.7979 0.2798 1
F F3 2 0.2008 0.7528 0.9522 1
F F4 2 0.2058 0.7673 0.6297 1
F F5 2 0.2988 0.2212 0.5657 1
F F6 2 0.3208 0.2289 0.8719 1
F F7 2 0.3449 0.2375 0.2273 1
]
|
1.716
|
0.0517
|
mp-28908
|
Ba5(RuO5)2
|
data_[Ba10Ru4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9965]
_cell_length_b [5.9965]
_cell_length_c [18.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5(RuO5)2]
_chemical_formula_sum '[Ba10 Ru4 O20]'
_cell_volume [560.6620]
_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 0.1370 1
Ba Ba1 4 0.3333 0.6667 0.4848 1
Ba Ba2 2 0.3333 0.6667 0.2500 1
Ru Ru3 4 0.3333 0.6667 0.8269 1
O O4 12 0.0244 0.5122 0.6170 1
O O5 6 0.1873 0.3746 0.7500 1
O O6 2 0.0000 0.0000 0.0000 1
]
|
12.817
|
0.3861
|
mp-504751
|
AsHPbO4
|
data_[As2H2Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.9729]
_cell_length_b [6.7901]
_cell_length_c [5.9360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [AsHPbO4]
_chemical_formula_sum '[As2 H2 Pb2 O8]'
_cell_volume [199.6447]
_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
[
As As0 2 0.5000 0.2081 0.2500 1
H H1 2 0.5000 0.5000 0.0000 1
Pb Pb2 2 0.0000 0.2031 0.7500 1
O O3 4 0.2482 0.0703 0.1096 1
O O4 4 0.3603 0.3582 0.4459 1
]
|
0.0
|
0.0
|
mp-568301
|
BiBr3
|
data_[Bi4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2693]
_cell_length_b [12.5504]
_cell_length_c [7.0353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiBr3]
_chemical_formula_sum '[Bi4 Br12]'
_cell_volume [601.3427]
_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
[
Bi Bi0 4 0.0000 0.1667 0.0000 1
Br Br1 8 0.2411 0.1744 0.7504 1
Br Br2 4 0.2353 0.0000 0.2515 1
]
|
0.493
|
0.0149
|
mp-1078908
|
Ca2CdP2
|
data_[Ca8Cd4P8]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1992]
_cell_length_b [16.0537]
_cell_length_c [7.0749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2CdP2]
_chemical_formula_sum '[Ca8 Cd4 P8]'
_cell_volume [476.9384]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2992 0.4253 1
Ca Ca1 4 0.0000 0.4646 0.7695 1
Cd Cd2 4 0.0000 0.0987 0.6092 1
P P3 4 0.0000 0.0623 0.9779 1
P P4 4 0.0000 0.3203 0.0067 1
]
|
19.645
|
0.5919
|
mp-22427
|
BaSr(FeO2)4
|
data_[Ba1Sr1Fe4O8]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.5641]
_cell_length_b [5.5641]
_cell_length_c [8.2057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [BaSr(FeO2)4]
_chemical_formula_sum '[Ba1 Sr1 Fe4 O8]'
_cell_volume [220.0060]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.3333 0.6667 0.2294 1
O O3 6 0.0000 0.3378 0.2923 1
O O4 2 0.3333 0.6667 0.0000 1
]
|
0.001
|
0.0
|
mp-3175
|
BaTi4O9
|
data_[Ba2Ti8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.7973]
_cell_length_b [14.5993]
_cell_length_c [6.3312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [BaTi4O9]
_chemical_formula_sum '[Ba2 Ti8 O18]'
_cell_volume [350.9876]
_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 0.2877 1
Ti Ti1 4 0.0000 0.1220 0.2539 1
Ti Ti2 4 0.0000 0.2122 0.8066 1
O O3 4 0.0000 0.0991 0.9575 1
O O4 4 0.0000 0.1543 0.5619 1
O O5 4 0.0000 0.2604 0.1507 1
O O6 4 0.0000 0.3491 0.7407 1
O O7 2 0.0000 0.0000 0.3392 1
]
|
0.0
|
0.0
|
mp-16887
|
Ba2CoO4
|
data_[Ba8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9931]
_cell_length_b [7.6657]
_cell_length_c [11.8155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2CoO4]
_chemical_formula_sum '[Ba8 Co4 O16]'
_cell_volume [479.1450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0435 0.5046 0.8102 1
Ba Ba1 4 0.3216 0.6496 0.5813 1
Co Co2 4 0.3361 0.2244 0.5816 1
O O3 4 0.1383 0.1740 0.1393 1
O O4 4 0.2295 0.1819 0.9237 1
O O5 4 0.3015 0.5060 0.0775 1
O O6 4 0.3411 0.7155 0.3221 1
]
|
3.533
|
0.1064
|
mp-7971
|
Ba4Li(SbO4)3
|
data_[Ba8Li2Sb6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.3487]
_cell_length_b [8.3487]
_cell_length_c [8.3487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ba4Li(SbO4)3]
_chemical_formula_sum '[Ba8 Li2 Sb6 O24]'
_cell_volume [581.9127]
_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 8 0.2500 0.2500 0.2500 1
Li Li1 2 0.0000 0.0000 0.0000 1
Sb Sb2 6 0.0000 0.0000 0.5000 1
O O3 12 0.0000 0.0000 0.2686 1
O O4 12 0.0000 0.2500 0.5000 1
]
|
1.576
|
0.0475
|
mp-28372
|
AuSeCl7
|
data_[Au4Se4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6553]
_cell_length_b [10.2052]
_cell_length_c [12.3948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AuSeCl7]
_chemical_formula_sum '[Au4 Se4 Cl28]'
_cell_volume [1038.1430]
_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
[
Au Au0 4 0.2186 0.0850 0.0502 1
Se Se1 4 0.2355 0.7111 0.9969 1
Cl Cl2 4 0.0646 0.2470 0.4455 1
Cl Cl3 4 0.0998 0.5983 0.8495 1
Cl Cl4 4 0.1594 0.5392 0.3847 1
Cl Cl5 4 0.2825 0.2099 0.2110 1
Cl Cl6 4 0.2867 0.5594 0.1261 1
Cl Cl7 4 0.3746 0.5819 0.6550 1
Cl Cl8 4 0.4667 0.7043 0.9626 1
]
|
12.589
|
0.3793
|
mp-1190188
|
Ba2Ge5Ir4
|
data_[Ba8Ge20Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.4536]
_cell_length_b [6.8801]
_cell_length_c [11.7388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba2Ge5Ir4]
_chemical_formula_sum '[Ba8 Ge20 Ir16]'
_cell_volume [925.0372]
_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 0.2020 0.0000 0.0000 1
Ge Ge1 8 0.0000 0.3409 0.0714 1
Ge Ge2 8 0.1913 0.3018 0.7500 1
Ge Ge3 4 0.0000 0.0219 0.2500 1
Ir Ir4 8 0.0000 0.3057 0.6350 1
Ir Ir5 8 0.1216 0.3531 0.2500 1
]
|
13.345
|
0.4021
|
mp-1191386
|
BaCoAs2O7
|
data_[Ba2Co2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5809]
_cell_length_b [7.7191]
_cell_length_c [7.9797]
_cell_angle_alpha [102.8840]
_cell_angle_beta [92.9181]
_cell_angle_gamma [95.4378]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCoAs2O7]
_chemical_formula_sum '[Ba2 Co2 As4 O14]'
_cell_volume [332.6795]
_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 0.1913 0.2802 0.9288 1
Co Co1 2 0.1831 0.1132 0.3977 1
As As2 2 0.2941 0.6884 0.3939 1
As As3 2 0.3132 0.7720 0.7900 1
O O4 2 0.0778 0.9012 0.7993 1
O O5 2 0.0963 0.8527 0.4107 1
O O6 2 0.1904 0.5154 0.2325 1
O O7 2 0.2697 0.6089 0.5876 1
O O8 2 0.3076 0.6559 0.9468 1
O O9 2 0.4104 0.1093 0.2032 1
O O10 2 0.4132 0.2215 0.6073 1
]
|
0.011
|
0.0003
|
mp-22919
|
AgI
|
data_[Ag4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1690]
_cell_length_b [6.1690]
_cell_length_c [6.1690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AgI]
_chemical_formula_sum '[Ag4 I4]'
_cell_volume [234.7709]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
I I1 4 0.0000 0.0000 0.5000 1
]
|
0.66
|
0.0199
|
mp-7908
|
Al2ZnTe4
|
data_[Al4Zn2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.0327]
_cell_length_b [6.0327]
_cell_length_c [11.9053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Al2ZnTe4]
_chemical_formula_sum '[Al4 Zn2 Te8]'
_cell_volume [433.2701]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Al Al1 2 0.0000 0.5000 0.7500 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
Te Te3 8 0.2362 0.7408 0.3681 1
]
|
14.835
|
0.4469
|
mp-8500
|
AsS2NF6
|
data_[As2S4N2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6031]
_cell_length_b [6.7488]
_cell_length_c [5.4592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AsS2NF6]
_chemical_formula_sum '[As2 S4 N2 F12]'
_cell_volume [353.4871]
_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
[
As As0 2 0.0000 0.0000 0.0000 1
S S1 4 0.1415 0.5000 0.6248 1
N N2 2 0.0000 0.5000 0.5000 1
F F3 8 0.1072 0.1863 0.1417 1
F F4 4 0.1073 0.0000 0.7440 1
]
|
2.708
|
0.0816
|
mp-1103275
|
BaYCuS3
|
data_[Ba4Y4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0375]
_cell_length_b [13.5920]
_cell_length_c [10.3050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaYCuS3]
_chemical_formula_sum '[Ba4 Y4 Cu4 S12]'
_cell_volume [565.5083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2558 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4674 0.7500 1
S S3 8 0.0000 0.3685 0.5642 1
S S4 4 0.0000 0.0658 0.7500 1
]
|
11.163
|
0.3363
|
mp-18309
|
Ba2CdS3
|
data_[Ba8Cd4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0270]
_cell_length_b [4.3833]
_cell_length_c [17.4462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2CdS3]
_chemical_formula_sum '[Ba8 Cd4 S12]'
_cell_volume [690.3126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0808 0.7500 0.2153 1
Ba Ba1 4 0.2350 0.7500 0.9578 1
Cd Cd2 4 0.1210 0.7500 0.6311 1
S S3 4 0.0149 0.7500 0.4036 1
S S4 4 0.1218 0.2500 0.0727 1
S S5 4 0.1816 0.7500 0.7745 1
]
|
3.002
|
0.0904
|
mp-28403
|
Ba2WO5
|
data_[Ba8W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4437]
_cell_length_b [5.7579]
_cell_length_c [11.6003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2WO5]
_chemical_formula_sum '[Ba8 W4 O20]'
_cell_volume [497.1860]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0223 0.2500 0.2145 1
Ba Ba1 4 0.1752 0.7500 0.4157 1
W W2 4 0.1773 0.7500 0.0653 1
O O3 8 0.1770 0.0104 0.6145 1
O O4 4 0.0000 0.0000 0.0000 1
O O5 4 0.0259 0.7500 0.1943 1
O O6 4 0.2242 0.2500 0.4098 1
]
|
0.0
|
0.0
|
mp-1190864
|
BaAu2(SO4)4
|
data_[Ba2Au4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7757]
_cell_length_b [9.2381]
_cell_length_c [9.2962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAu2(SO4)4]
_chemical_formula_sum '[Ba2 Au4 S8 O32]'
_cell_volume [781.8750]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Au Au1 2 0.0000 0.0000 0.5000 1
Au Au2 2 0.0000 0.5000 0.5000 1
S S3 8 0.1628 0.2497 0.7231 1
O O4 8 0.0256 0.3479 0.6656 1
O O5 8 0.1442 0.1651 0.8462 1
O O6 8 0.1608 0.1517 0.5872 1
O O7 8 0.2034 0.1666 0.2385 1
]
|
1.963
|
0.0591
|
mp-642792
|
BaBi2(MoO4)4
|
data_[Ba4Bi8Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.3990]
_cell_length_b [13.0538]
_cell_length_c [19.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaBi2(MoO4)4]
_chemical_formula_sum '[Ba4 Bi8 Mo16 O64]'
_cell_volume [1387.9102]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0300 0.7500 1
Bi Bi1 8 0.0022 0.1494 0.9623 1
Mo Mo2 8 0.0045 0.2609 0.3484 1
Mo Mo3 8 0.0185 0.4412 0.5921 1
O O4 8 0.1175 0.4176 0.8303 1
O O5 8 0.1197 0.1417 0.3221 1
O O6 8 0.1532 0.3271 0.5492 1
O O7 8 0.1627 0.2461 0.0700 1
O O8 8 0.2091 0.3071 0.2127 1
O O9 8 0.2345 0.1487 0.6376 1
O O10 8 0.2370 0.5154 0.4640 1
O O11 8 0.2458 0.4581 0.1070 1
]
|
0.003
|
0.0001
|
mp-29354
|
Ba3(TaS4)2
|
data_[Ba9Ta6S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [12.0994]
_cell_length_b [6.9322]
_cell_length_c [12.7290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba3(TaS4)2]
_chemical_formula_sum '[Ba9 Ta6 S24]'
_cell_volume [1008.5422]
_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 2 0.0456 0.0000 0.6909 1
Ba Ba1 2 0.1824 0.5000 0.9634 1
Ba Ba2 2 0.2787 0.5000 0.3435 1
Ba Ba3 2 0.4047 0.0000 0.6347 1
Ba Ba4 1 0.5000 0.0000 0.0000 1
Ta Ta5 2 0.2670 0.5000 0.6764 1
Ta Ta6 2 0.2703 0.0000 0.1724 1
Ta Ta7 1 0.0000 0.0000 0.0000 1
Ta Ta8 1 0.0000 0.5000 0.5000 1
S S9 4 0.0916 0.2400 0.1448 1
S S10 4 0.1523 0.2566 0.5162 1
S S11 4 0.3123 0.2489 0.8006 1
S S12 4 0.3836 0.2546 0.1537 1
S S13 2 0.0567 0.5000 0.6996 1
S S14 2 0.1778 0.0000 0.9546 1
S S15 2 0.3233 0.0000 0.3668 1
S S16 2 0.4216 0.5000 0.6051 1
]
|
24.568
|
0.7402
|
mp-550685
|
Ba2CaTeO6
|
data_[Ba8Ca4Te4O24]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5086]
_cell_length_b [8.5086]
_cell_length_c [8.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2CaTeO6]
_chemical_formula_sum '[Ba8 Ca4 Te4 O24]'
_cell_volume [616.0009]
_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 0.2500 0.2500 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Te Te2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2701 1
]
|
0.0
|
0.0
|
mp-22995
|
Ag3SI
|
data_[Ag9S3I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.0057]
_cell_length_b [7.0057]
_cell_length_c [8.6006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ag3SI]
_chemical_formula_sum '[Ag9 S3 I3]'
_cell_volume [365.5666]
_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
[
Ag Ag0 9 0.0488 0.4523 0.9783 1
S S1 3 0.0000 0.0000 0.5308 1
I I2 3 0.0000 0.0000 0.9982 1
]
|
17.696
|
0.5331
|
mp-560330
|
Ba3Fe2Cl2O5
|
data_[Ba12Fe8Cl8O20]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [10.1364]
_cell_length_b [10.1364]
_cell_length_c [10.1364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Ba3Fe2Cl2O5]
_chemical_formula_sum '[Ba12 Fe8 Cl8 O20]'
_cell_volume [1041.4702]
_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 12 0.0000 0.2500 0.4068 1
Fe Fe1 8 0.0939 0.0939 0.0939 1
Cl Cl2 8 0.1934 0.3066 0.6934 1
O O3 12 0.0000 0.2500 0.1432 1
O O4 8 0.0119 0.4881 0.5119 1
]
|
0.0
|
0.0
|
mp-542846
|
AsS
|
data_[As16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2857]
_cell_length_b [9.4341]
_cell_length_c [9.2205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AsS]
_chemical_formula_sum '[As16 S16]'
_cell_volume [873.0260]
_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
[
As As0 8 0.0049 0.2066 0.9396 1
As As1 8 0.1583 0.4030 0.8660 1
S S2 8 0.1929 0.3055 0.6573 1
S S3 4 0.0000 0.0576 0.7500 1
S S4 4 0.0000 0.4474 0.2500 1
]
|
4.541
|
0.1368
|
mp-3915
|
BaHgO2
|
data_[Ba3Hg3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1602]
_cell_length_b [4.1602]
_cell_length_c [19.5085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaHgO2]
_chemical_formula_sum '[Ba3 Hg3 O6]'
_cell_volume [292.4042]
_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 0.5000 1
Hg Hg1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1016 1
]
|
0.0
|
0.0
|
mp-1788
|
As2O5
|
data_[As8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6402]
_cell_length_b [8.5405]
_cell_length_c [8.6747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [As2O5]
_chemical_formula_sum '[As8 O20]'
_cell_volume [343.7722]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1184 0.5330 0.7844 1
As As1 4 0.1232 0.1526 0.4017 1
O O2 4 0.0517 0.5055 0.9764 1
O O3 4 0.1037 0.8140 0.0454 1
O O4 4 0.1289 0.6058 0.2577 1
O O5 4 0.1684 0.0188 0.8345 1
O O6 4 0.2055 0.7249 0.7533 1
]
|
0.814
|
0.0245
|
mp-1195469
|
BaGeS3
|
data_[Ba8Ge8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.5562]
_cell_length_b [5.8042]
_cell_length_c [13.4896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaGeS3]
_chemical_formula_sum '[Ba8 Ge8 S24]'
_cell_volume [1100.0028]
_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 4 0.1359 0.7412 0.6056 1
Ba Ba1 4 0.3636 0.2469 0.9697 1
Ge Ge2 4 0.0746 0.1563 0.8069 1
Ge Ge3 4 0.4257 0.6594 0.2337 1
S S4 4 0.0740 0.7376 0.3134 1
S S5 4 0.1002 0.2486 0.9736 1
S S6 4 0.1784 0.2377 0.7447 1
S S7 4 0.3225 0.7426 0.0686 1
S S8 4 0.4007 0.7498 0.3757 1
S S9 4 0.4255 0.2347 0.7391 1
]
|
0.897
|
0.027
|
mp-555748
|
Bi2MoO6
|
data_[Bi8Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.4029]
_cell_length_b [16.9491]
_cell_length_c [5.4243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Bi2MoO6]
_chemical_formula_sum '[Bi8 Mo4 O24]'
_cell_volume [496.7236]
_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
[
Bi Bi0 8 0.0059 0.6730 0.0224 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0133 0.1098 0.0744 1
O O3 8 0.2086 0.0183 0.7068 1
O O4 8 0.2477 0.2489 0.7519 1
]
|
20.435
|
0.6157
|
mp-1500
|
BaS
|
data_[Ba4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4514]
_cell_length_b [6.4514]
_cell_length_c [6.4514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaS]
_chemical_formula_sum '[Ba4 S4]'
_cell_volume [268.5048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
2.393
|
0.0721
|
mp-5782
|
AlAgS2
|
data_[Al4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7025]
_cell_length_b [5.7025]
_cell_length_c [10.4208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [AlAgS2]
_chemical_formula_sum '[Al4 Ag4 S8]'
_cell_volume [338.8678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.5000 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
S S2 8 0.2049 0.2500 0.6250 1
]
|
2.85
|
0.0859
|
mp-19403
|
Ba2CaMoO6
|
data_[Ba8Ca4Mo4O24]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5006]
_cell_length_b [8.5006]
_cell_length_c [8.5006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2CaMoO6]
_chemical_formula_sum '[Ba8 Ca4 Mo4 O24]'
_cell_volume [614.2629]
_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 0.2500 0.2500 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2702 1
]
|
0.91
|
0.0274
|
mp-19098
|
Ba2CaWO6
|
data_[Ba4Ca2W2O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4290]
_cell_length_b [6.0191]
_cell_length_c [6.0466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2CaWO6]
_chemical_formula_sum '[Ba4 Ca2 W2 O12]'
_cell_volume [309.6071]
_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 0.2497 0.0000 0.7480 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0220 0.2699 0.2938 1
O O4 4 0.2287 0.5000 0.7715 1
]
|
0.0
|
0.0
|
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