Database
stringclasses 1
value | Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
| Density (g/cm^3)
stringlengths 3
6
| energy_above_hull
stringclasses 101
values | norm_Density (g/cm^3)
stringlengths 3
6
| norm_energy_above_hull
stringclasses 101
values |
|---|---|---|---|---|---|---|
Mattergen
|
Dy2Tl2H
|
data_[Dy8Tl8H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6799]
_cell_length_b [12.2428]
_cell_length_c [10.5219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Dy2Tl2H]
_chemical_formula_sum '[Dy8 Tl8 H4]'
_cell_volume [474.0315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.1576 0.9042 1.0
Dy Dy1 4 0.0000 0.4460 0.1364 1.0
Tl Tl2 4 0.0000 0.0973 0.3541 1.0
Tl Tl3 4 0.0000 0.2810 0.6416 1.0
H H4 4 0.0000 0.3955 0.3293 1.0
]
|
10.296
|
0.09
|
0.4039
|
0.9
|
Mattergen
|
KNaCrSe3
|
data_[K4Na4Cr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.4367]
_cell_length_b [13.9910]
_cell_length_c [6.8131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KNaCrSe3]
_chemical_formula_sum '[K4 Na4 Cr4 Se12]'
_cell_volume [708.8765]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2126 0.7500 1.0
Na Na1 4 0.0000 0.4221 0.2500 1.0
Cr Cr2 4 0.0000 0.0554 0.2500 1.0
Se Se3 8 0.2148 0.0000 0.0000 1.0
Se Se4 4 0.0000 0.2202 0.2500 1.0
]
|
3.289
|
0.094
|
0.129
|
0.94
|
Mattergen
|
TmCoC
|
data_[Tm4Co4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2634]
_cell_length_b [3.3488]
_cell_length_c [5.6044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmCoC]
_chemical_formula_sum '[Tm4 Co4 C4]'
_cell_volume [164.7862]
_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
[
Tm Tm0 4 0.1012 0.0000 0.3167 1.0
Co Co1 4 0.1660 0.5000 0.8789 1.0
C C2 4 0.2202 0.0000 0.7656 1.0
]
|
9.669
|
0.08
|
0.3793
|
0.8
|
Mattergen
|
SrCdPdF6
|
data_[Sr1Cd1Pd1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.8192]
_cell_length_b [5.8192]
_cell_length_c [5.2026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [SrCdPdF6]
_chemical_formula_sum '[Sr1 Cd1 Pd1 F6]'
_cell_volume [152.5727]
_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
[
Sr Sr0 1 0.3333 0.6667 0.0000 1.0
Cd Cd1 1 0.6667 0.3333 0.5000 1.0
Pd Pd2 1 0.0000 0.0000 0.5000 1.0
F F3 6 0.3265 0.0093 0.7273 1.0
]
|
4.576
|
0.067
|
0.1795
|
0.67
|
Mattergen
|
Tl2Cr2NiS6
|
data_[Tl4Cr4Ni2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0602]
_cell_length_b [10.5315]
_cell_length_c [7.6669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Cr2NiS6]
_chemical_formula_sum '[Tl4 Cr4 Ni2 S12]'
_cell_volume [468.5749]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.1721 0.0000 1.0
Cr Cr1 4 0.0000 0.3308 0.5000 1.0
Ni Ni2 2 0.0000 0.0000 0.5000 1.0
S S3 8 0.2242 0.1608 0.6702 1.0
S S4 4 0.2390 0.5000 0.6677 1.0
]
|
5.414
|
0.06
|
0.2124
|
0.6
|
Mattergen
|
Sn3(BiPb)2
|
data_[Sn6Bi4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4569]
_cell_length_b [4.9170]
_cell_length_c [7.6031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn3(BiPb)2]
_chemical_formula_sum '[Sn6 Bi4 Pb4]'
_cell_volume [426.5685]
_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
[
Sn Sn0 4 0.1393 0.5000 0.4238 1.0
Sn Sn1 2 0.0000 0.5000 0.0000 1.0
Bi Bi2 4 0.2115 0.0000 0.1558 1.0
Pb Pb3 4 0.0748 0.0000 0.7181 1.0
]
|
9.253
|
0.078
|
0.3629
|
0.78
|
Mattergen
|
NaHg3Bi
|
data_[Na2Hg6Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.3384]
_cell_length_b [5.7455]
_cell_length_c [9.6450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaHg3Bi]
_chemical_formula_sum '[Na2 Hg6 Bi2]'
_cell_volume [289.8235]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.7142 0.2093 0.9271 1.0
Hg Hg1 2 0.0156 0.3266 0.4603 1.0
Hg Hg2 2 0.1224 0.0374 0.7813 1.0
Hg Hg3 2 0.6150 0.2888 0.5636 1.0
Bi Bi4 2 0.4072 0.2638 0.1460 1.0
]
|
9.554
|
0.059
|
0.3748
|
0.59
|
Mattergen
|
LaTe2
|
data_[La4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1028]
_cell_length_b [4.5766]
_cell_length_c [6.3481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaTe2]
_chemical_formula_sum '[La4 Te8]'
_cell_volume [431.0526]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1484 0.0000 0.1507 1.0
Te Te1 4 0.0042 0.5000 0.7850 1.0
Te Te2 4 0.2036 0.0000 0.7040 1.0
]
|
6.073
|
0.074
|
0.2382
|
0.74
|
Mattergen
|
TmCu(H2Rh)4
|
data_[Tm3Cu3H24Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7330]
_cell_length_b [5.7330]
_cell_length_c [13.1435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TmCu(H2Rh)4]
_chemical_formula_sum '[Tm3 Cu3 H24 Rh12]'
_cell_volume [374.1145]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 3 0.0000 0.0000 0.3946 1.0
Cu Cu1 3 0.0000 0.0000 0.9949 1.0
H H2 9 0.0292 0.5146 0.2278 1.0
H H3 9 0.0869 0.5435 0.7634 1.0
H H4 3 0.0000 0.0000 0.2292 1.0
H H5 3 0.0000 0.0000 0.7683 1.0
Rh Rh6 9 0.0007 0.5003 0.5021 1.0
Rh Rh7 3 0.0000 0.0000 0.6331 1.0
]
|
8.684
|
0.058
|
0.3406
|
0.58
|
Mattergen
|
LuCdAg
|
data_[Lu4Cd4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0528]
_cell_length_b [4.3601]
_cell_length_c [8.8762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuCdAg]
_chemical_formula_sum '[Lu4 Cd4 Ag4]'
_cell_volume [272.9516]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0521 0.2500 0.6807 1.0
Cd Cd1 4 0.1473 0.2500 0.0474 1.0
Ag Ag2 4 0.2357 0.2500 0.3605 1.0
]
|
9.618
|
0.036
|
0.3773
|
0.36
|
Mattergen
|
YbPrAg2
|
data_[Yb4Pr4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4377]
_cell_length_b [7.4377]
_cell_length_c [7.4377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbPrAg2]
_chemical_formula_sum '[Yb4 Pr4 Ag8]'
_cell_volume [411.4436]
_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
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Pr Pr1 4 0.0000 0.0000 0.5000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
]
|
8.551
|
0.0
|
0.3354
|
0.0
|
Mattergen
|
Sr2InSbO6
|
data_[Sr4In2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8019]
_cell_length_b [5.8441]
_cell_length_c [10.0674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2InSbO6]
_chemical_formula_sum '[Sr4 In2 Sb2 O12]'
_cell_volume [278.5985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2579 0.5346 0.7502 1.0
In In1 2 0.5000 0.0000 0.0000 1.0
Sb Sb2 2 0.0000 0.0000 0.5000 1.0
O O3 4 0.1633 0.5208 0.2393 1.0
O O4 4 0.2425 0.2234 0.0417 1.0
O O5 4 0.3155 0.7034 0.0389 1.0
]
|
6.053
|
0.0
|
0.2374
|
0.0
|
Mattergen
|
Na3Ta(TlSe3)2
|
data_[Na6Ta2Tl4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3094]
_cell_length_b [12.6343]
_cell_length_c [7.2321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Ta(TlSe3)2]
_chemical_formula_sum '[Na6 Ta2 Tl4 Se12]'
_cell_volume [627.6089]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1763 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Ta Ta2 2 0.0000 0.0000 0.0000 1.0
Tl Tl3 4 0.0000 0.3359 0.0000 1.0
Se Se4 8 0.2219 0.1464 0.2227 1.0
Se Se5 4 0.2125 0.0000 0.7783 1.0
]
|
5.992
|
0.039
|
0.235
|
0.39
|
Mattergen
|
Hf6AlTl2
|
data_[Hf6Al1Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.1809]
_cell_length_b [8.1809]
_cell_length_c [3.4239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Hf6AlTl2]
_chemical_formula_sum '[Hf6 Al1 Tl2]'
_cell_volume [198.4464]
_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
[
Hf Hf0 3 0.0000 0.3710 0.0000 1.0
Hf Hf1 3 0.0000 0.7356 0.5000 1.0
Al Al2 1 0.0000 0.0000 0.0000 1.0
Tl Tl3 2 0.3333 0.6667 0.5000 1.0
]
|
12.608
|
0.071
|
0.4945
|
0.71
|
Mattergen
|
KGd(CO3)2
|
data_[K4Gd4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5407]
_cell_length_b [9.7738]
_cell_length_c [7.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KGd(CO3)2]
_chemical_formula_sum '[K4 Gd4 C8 O24]'
_cell_volume [556.0976]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1217 0.2500 1.0
Gd Gd1 4 0.0000 0.4058 0.7500 1.0
C C2 8 0.2313 0.3747 0.2529 1.0
O O3 8 0.0860 0.3834 0.1047 1.0
O O4 8 0.1763 0.2311 0.7268 1.0
O O5 8 0.2294 0.0242 0.6220 1.0
]
|
3.779
|
0.0
|
0.1482
|
0.0
|
Mattergen
|
TbDyAlCu
|
data_[Tb1Dy1Al1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4795]
_cell_length_b [3.4795]
_cell_length_c [7.4340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TbDyAlCu]
_chemical_formula_sum '[Tb1 Dy1 Al1 Cu1]'
_cell_volume [90.0021]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.3696 1.0
Dy Dy1 1 0.0000 0.0000 0.8425 1.0
Al Al2 1 0.5000 0.5000 0.1049 1.0
Cu Cu3 1 0.5000 0.5000 0.6110 1.0
]
|
7.601
|
0.031
|
0.2981
|
0.31
|
Mattergen
|
Pr2Ga4PdAu3
|
data_[Pr2Ga4Pd1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4398]
_cell_length_b [4.4398]
_cell_length_c [10.5254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pr2Ga4PdAu3]
_chemical_formula_sum '[Pr2 Ga4 Pd1 Au3]'
_cell_volume [207.4744]
_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
[
Pr Pr0 2 0.0000 0.5000 0.7497 1.0
Ga Ga1 2 0.0000 0.5000 0.3749 1.0
Ga Ga2 1 0.0000 0.0000 0.0000 1.0
Ga Ga3 1 0.5000 0.5000 0.0000 1.0
Pd Pd4 1 0.5000 0.5000 0.5000 1.0
Au Au5 2 0.0000 0.5000 0.1346 1.0
Au Au6 1 0.0000 0.0000 0.5000 1.0
]
|
10.069
|
0.006
|
0.395
|
0.06
|
Mattergen
|
PrEr2(TmTe2)3
|
data_[Pr2Er4Tm6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1045]
_cell_length_b [4.3105]
_cell_length_c [8.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrEr2(TmTe2)3]
_chemical_formula_sum '[Pr2 Er4 Tm6 Te12]'
_cell_volume [700.1878]
_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
[
Pr Pr0 2 0.0000 0.5000 0.0000 1.0
Er Er1 4 0.1611 0.0000 0.3233 1.0
Tm Tm2 4 0.1593 0.0000 0.8296 1.0
Tm Tm3 2 0.0000 0.5000 0.5000 1.0
Te Te4 4 0.0008 0.0000 0.2639 1.0
Te Te5 4 0.1686 0.5000 0.5824 1.0
Te Te6 4 0.1745 0.5000 0.0836 1.0
]
|
8.29
|
0.028
|
0.3252
|
0.28
|
Mattergen
|
TiP2W
|
data_[Ti2P4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.2304]
_cell_length_b [3.2963]
_cell_length_c [11.1645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [TiP2W]
_chemical_formula_sum '[Ti2 P4 W2]'
_cell_volume [118.8865]
_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
[
Ti Ti0 2 0.0000 0.0000 0.9972 1.0
P P1 2 0.0000 0.0000 0.4180 1.0
P P2 2 0.0000 0.5000 0.1646 1.0
W W3 2 0.0000 0.5000 0.7522 1.0
]
|
8.203
|
0.0
|
0.3218
|
0.0
|
Mattergen
|
Tb2GaPb
|
data_[Tb4Ga2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1041]
_cell_length_b [4.1969]
_cell_length_c [8.8023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tb2GaPb]
_chemical_formula_sum '[Tb4 Ga2 Pb2]'
_cell_volume [214.7684]
_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
[
Tb Tb0 2 0.2249 0.2500 0.4396 1.0
Tb Tb1 2 0.3088 0.7500 0.0753 1.0
Ga Ga2 2 0.3839 0.7500 0.7071 1.0
Pb Pb3 2 0.1175 0.2500 0.7903 1.0
]
|
9.197
|
0.025
|
0.3608
|
0.25
|
Mattergen
|
HoEr2Tl
|
data_[Ho3Er6Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5405]
_cell_length_b [3.5405]
_cell_length_c [32.8532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HoEr2Tl]
_chemical_formula_sum '[Ho3 Er6 Tl3]'
_cell_volume [356.6501]
_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
[
Ho Ho0 3 -0.0000 -0.0000 0.5000 1.0
Er Er1 6 0.0000 0.0000 0.2534 1.0
Tl Tl2 3 0.0000 0.0000 0.0000 1.0
]
|
9.831
|
0.092
|
0.3856
|
0.92
|
Mattergen
|
Ca(GeP)2
|
data_[Ca3Ge6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8449]
_cell_length_b [3.8449]
_cell_length_c [24.7405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(GeP)2]
_chemical_formula_sum '[Ca3 Ge6 P6]'
_cell_volume [316.7363]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.0000 0.0000 1.0
Ge Ge1 6 0.0000 0.0000 0.2089 1.0
P P2 6 0.0000 0.0000 0.4097 1.0
]
|
3.89
|
0.086
|
0.1526
|
0.86
|
Mattergen
|
Sm8NiIr3I4
|
data_[Sm24Ni3Ir9I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
Ir 2.2000 1.3500 0.7650
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3156]
_cell_length_b [8.3156]
_cell_length_c [24.1076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm8NiIr3I4]
_chemical_formula_sum '[Sm24 Ni3 Ir9 I12]'
_cell_volume [1443.6746]
_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
[
Sm Sm0 18 0.0015 0.5007 0.2272 1.0
Sm Sm1 6 0.0000 0.0000 0.2282 1.0
Ni Ni2 3 -0.0000 -0.0000 0.5000 1.0
Ir Ir3 9 0.0000 0.5000 0.5000 1.0
I I4 9 0.0000 0.5000 0.0000 1.0
I I5 3 0.0000 0.0000 0.0000 1.0
]
|
8.095
|
0.011
|
0.3175
|
0.11
|
Mattergen
|
K2LiHf3S8
|
data_[K6Li3Hf9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.3774]
_cell_length_b [7.3774]
_cell_length_c [23.9677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K2LiHf3S8]
_chemical_formula_sum '[K6 Li3 Hf9 S24]'
_cell_volume [1129.7129]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.1380 1.0
K K1 3 0.0000 0.0000 0.4889 1.0
Li Li2 3 0.0000 0.0000 0.9852 1.0
Hf Hf3 9 0.1690 0.3380 0.3224 1.0
S S4 9 0.0130 0.5065 0.2620 1.0
S S5 9 0.1728 0.3457 0.0487 1.0
S S6 3 0.0000 0.0000 0.2634 1.0
S S7 3 0.0000 0.0000 0.7179 1.0
]
|
3.868
|
0.047
|
0.1517
|
0.47
|
Mattergen
|
K7Na3
|
data_[K14Na6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [13.4780]
_cell_length_b [13.4780]
_cell_length_c [7.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K7Na3]
_chemical_formula_sum '[K14 Na6]'
_cell_volume [1252.5623]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0713 0.5357 0.8226 1.0
K K1 6 0.1219 0.2437 0.6018 1.0
K K2 2 0.3333 0.6667 0.4101 1.0
Na Na3 6 0.1969 0.3938 0.1362 1.0
]
|
0.909
|
0.049
|
0.0357
|
0.49
|
Mattergen
|
Zr3TlB
|
data_[Zr3Tl1B1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6785]
_cell_length_b [4.6785]
_cell_length_c [4.6785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Zr3TlB]
_chemical_formula_sum '[Zr3 Tl1 B1]'
_cell_volume [102.4016]
_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
[
Zr Zr0 3 0.0000 0.5000 0.5000 1.0
Tl Tl1 1 0.0000 0.0000 0.0000 1.0
B B2 1 0.5000 0.5000 0.5000 1.0
]
|
7.927
|
0.053
|
0.3109
|
0.53
|
Mattergen
|
KBaBiBr6
|
data_[K2Ba2Bi2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.0083]
_cell_length_b [8.0083]
_cell_length_c [14.0304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [KBaBiBr6]
_chemical_formula_sum '[K2 Ba2 Bi2 Br12]'
_cell_volume [779.2603]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1.0
Ba Ba1 2 0.3333 0.6667 0.7500 1.0
Bi Bi2 2 0.3333 0.6667 0.2500 1.0
Br Br3 12 0.0344 0.3762 0.1305 1.0
]
|
3.686
|
0.017
|
0.1446
|
0.17
|
Mattergen
|
Rb2Sn6Pd
|
data_[Rb2Sn6Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.9210]
_cell_length_b [6.9210]
_cell_length_c [6.5466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2Sn6Pd]
_chemical_formula_sum '[Rb2 Sn6 Pd1]'
_cell_volume [271.5724]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.1468 1.0
Sn Sn1 6 0.1618 0.3236 0.6826 1.0
Pd Pd2 1 0.0000 0.0000 0.0000 1.0
]
|
6.051
|
0.035
|
0.2373
|
0.35
|
Mattergen
|
RbCe(BiAu)2
|
data_[Rb1Ce1Bi2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.8639]
_cell_length_b [4.8639]
_cell_length_c [9.5705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [RbCe(BiAu)2]
_chemical_formula_sum '[Rb1 Ce1 Bi2 Au2]'
_cell_volume [196.0825]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1.0
Ce Ce1 1 0.0000 0.0000 0.5000 1.0
Bi Bi2 2 0.3333 0.6667 0.2753 1.0
Au Au3 2 0.3333 0.6667 0.6620 1.0
]
|
8.786
|
0.084
|
0.3446
|
0.84
|
Mattergen
|
Rb3Sm(DyS3)2
|
data_[Rb6Sm2Dy4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1202]
_cell_length_b [12.3323]
_cell_length_c [8.0548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Sm(DyS3)2]
_chemical_formula_sum '[Rb6 Sm2 Dy4 S12]'
_cell_volume [675.8634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1661 0.5000 1.0
Rb Rb1 2 0.0000 0.5000 0.5000 1.0
Sm Sm2 2 0.0000 0.0000 0.0000 1.0
Dy Dy3 4 0.0000 0.3333 0.0000 1.0
S S4 8 0.2337 0.1693 0.1930 1.0
S S5 4 0.2257 0.5000 0.1929 1.0
]
|
4.541
|
0.007
|
0.1781
|
0.07
|
Mattergen
|
CsNiIrS3
|
data_[Cs4Ni4Ir4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4262]
_cell_length_b [3.7350]
_cell_length_c [8.3718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsNiIrS3]
_chemical_formula_sum '[Cs4 Ni4 Ir4 S12]'
_cell_volume [534.9606]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1411 0.5000 0.9525 1.0
Ni Ni1 4 0.0135 0.0000 0.3585 1.0
Ir Ir2 4 0.1565 0.5000 0.4621 1.0
S S3 4 0.0421 0.5000 0.2492 1.0
S S4 4 0.1077 0.0000 0.5966 1.0
S S5 4 0.2197 0.0000 0.3470 1.0
]
|
5.96
|
0.079
|
0.2338
|
0.79
|
Mattergen
|
NaCe2(TlS2)3
|
data_[Na2Ce4Tl6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1869]
_cell_length_b [12.4255]
_cell_length_c [7.7806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCe2(TlS2)3]
_chemical_formula_sum '[Na2 Ce4 Tl6 S12]'
_cell_volume [662.6176]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1.0
Ce Ce1 4 0.0000 0.3327 0.0000 1.0
Tl Tl2 4 0.0000 0.1585 0.5000 1.0
Tl Tl3 2 0.0000 0.5000 0.5000 1.0
S S4 8 0.2495 0.1812 0.2067 1.0
S S5 4 0.2067 0.5000 0.1951 1.0
]
|
5.557
|
0.0
|
0.218
|
0.0
|
Mattergen
|
LaTm5Sb6
|
data_[La2Tm10Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5923]
_cell_length_b [13.1538]
_cell_length_c [7.5896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaTm5Sb6]
_chemical_formula_sum '[La2 Tm10 Sb12]'
_cell_volume [714.8914]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1.0
Tm Tm1 4 0.0000 0.1626 0.5000 1.0
Tm Tm2 4 0.0000 0.3319 0.0000 1.0
Tm Tm3 2 0.0000 0.5000 0.5000 1.0
Sb Sb4 8 0.2427 0.3286 0.7430 1.0
Sb Sb5 4 0.2409 0.5000 0.2529 1.0
]
|
7.963
|
0.009
|
0.3123
|
0.09
|
Mattergen
|
KRbCl2
|
data_[K3Rb3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5111]
_cell_length_b [4.5111]
_cell_length_c [23.8678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KRbCl2]
_chemical_formula_sum '[K3 Rb3 Cl6]'
_cell_volume [420.6354]
_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
[
Rb Rb0 3 0.0000 0.0000 0.3325 1.0
K K1 3 0.0000 0.0000 0.5010 1.0
Cl Cl2 3 0.0000 0.0000 0.7523 1.0
Cl Cl3 3 0.0000 0.0000 0.9141 1.0
]
|
2.315
|
0.035
|
0.0908
|
0.35
|
Mattergen
|
Dy3(ScHg)4
|
data_[Dy6Sc8Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7547]
_cell_length_b [7.4605]
_cell_length_c [15.7257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Dy3(ScHg)4]
_chemical_formula_sum '[Dy6 Sc8 Hg8]'
_cell_volume [557.8283]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.1131 1.0
Dy Dy1 2 0.0000 0.5000 0.0000 1.0
Sc Sc2 8 0.0000 0.2120 0.3234 1.0
Hg Hg3 4 0.0000 0.2964 0.5000 1.0
Hg Hg4 4 0.0000 0.5000 0.2080 1.0
]
|
8.75
|
0.078
|
0.3432
|
0.78
|
Mattergen
|
K(AgCl2)2
|
data_[K8Ag16Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.5679]
_cell_length_b [12.3538]
_cell_length_c [15.4279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K(AgCl2)2]
_chemical_formula_sum '[K8 Ag16 Cl32]'
_cell_volume [1632.9885]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.0000 0.0000 1.0
Ag Ag1 16 0.1250 0.1250 0.6250 1.0
Cl Cl2 32 0.0853 0.1713 0.8576 1.0
]
|
3.227
|
0.031
|
0.1266
|
0.31
|
Mattergen
|
Ce5ZnRh6
|
data_[Ce10Zn2Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3820]
_cell_length_b [13.4858]
_cell_length_c [7.0541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce5ZnRh6]
_chemical_formula_sum '[Ce10 Zn2 Rh12]'
_cell_volume [497.9761]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.3239 0.5000 1.0
Ce Ce1 4 0.0000 0.3565 0.0000 1.0
Ce Ce2 2 0.0000 0.0000 0.5000 1.0
Zn Zn3 2 0.0000 0.0000 0.0000 1.0
Rh Rh4 8 0.0339 0.1723 0.2194 1.0
Rh Rh5 4 0.0833 0.5000 0.7190 1.0
]
|
9.226
|
0.076
|
0.3619
|
0.76
|
Mattergen
|
TbHoBiN
|
data_[Tb2Ho2Bi2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5781]
_cell_length_b [4.5781]
_cell_length_c [9.0613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TbHoBiN]
_chemical_formula_sum '[Tb2 Ho2 Bi2 N2]'
_cell_volume [189.9164]
_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
[
Tb Tb0 2 0.0000 0.0000 0.5000 1.0
Ho Ho1 2 0.0000 0.5000 0.1814 1.0
Bi Bi2 2 0.0000 0.5000 0.8140 1.0
N N3 2 0.0000 0.5000 0.4220 1.0
]
|
9.563
|
0.061
|
0.3751
|
0.61
|
Mattergen
|
TbErTePb
|
data_[Tb1Er1Te1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4133]
_cell_length_b [4.4133]
_cell_length_c [6.2028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TbErTePb]
_chemical_formula_sum '[Tb1 Er1 Te1 Pb1]'
_cell_volume [120.8128]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1.0
Er Er1 1 0.5000 0.5000 0.5000 1.0
Te Te2 1 0.0000 0.0000 0.5000 1.0
Pb Pb3 1 0.5000 0.5000 0.0000 1.0
]
|
9.085
|
0.099
|
0.3564
|
0.99
|
Mattergen
|
Y3TlCo
|
data_[Y12Tl4Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7776]
_cell_length_b [4.0098]
_cell_length_c [10.4031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3TlCo]
_chemical_formula_sum '[Y12 Tl4 Co4]'
_cell_volume [528.0967]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0977 0.5000 0.8869 1.0
Y Y1 4 0.1429 0.0000 0.1678 1.0
Y Y2 4 0.1652 0.0000 0.6217 1.0
Tl Tl3 4 0.0676 0.5000 0.3862 1.0
Co Co4 4 0.2341 0.0000 0.9012 1.0
]
|
6.667
|
0.053
|
0.2615
|
0.53
|
Mattergen
|
LiHf3(TlSe2)4
|
data_[Li3Hf9Tl12Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8149]
_cell_length_b [7.8149]
_cell_length_c [23.7023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiHf3(TlSe2)4]
_chemical_formula_sum '[Li3 Hf9 Tl12 Se24]'
_cell_volume [1253.6324]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 -0.0000 0.5000 1.0
Hf Hf1 9 0.0000 0.5000 0.5000 1.0
Tl Tl2 9 0.0000 0.5000 0.0000 1.0
Tl Tl3 3 0.0000 0.0000 0.0000 1.0
Se Se4 18 0.0067 0.5033 0.7697 1.0
Se Se5 6 0.0000 0.0000 0.2315 1.0
]
|
7.914
|
0.047
|
0.3104
|
0.47
|
Mattergen
|
Ce2TmTl3
|
data_[Ce2Tm1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4675]
_cell_length_b [3.4675]
_cell_length_c [13.6536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ce2TmTl3]
_chemical_formula_sum '[Ce2 Tm1 Tl3]'
_cell_volume [164.1685]
_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
[
Ce Ce0 2 0.5000 0.5000 0.1722 1.0
Tm Tm1 1 0.5000 0.5000 0.5000 1.0
Tl Tl2 2 0.0000 0.0000 0.3423 1.0
Tl Tl3 1 0.0000 0.0000 0.0000 1.0
]
|
10.745
|
0.016
|
0.4215
|
0.16
|
Mattergen
|
Pr2SmY
|
data_[Pr2Sm1Y1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1843]
_cell_length_b [5.1843]
_cell_length_c [5.1439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2SmY]
_chemical_formula_sum '[Pr2 Sm1 Y1]'
_cell_volume [138.2543]
_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
[
Pr Pr0 2 0.0000 0.5000 0.0000 1.0
Sm Sm1 1 0.5000 0.5000 0.5000 1.0
Y Y2 1 0.0000 0.0000 0.5000 1.0
]
|
6.259
|
0.025
|
0.2455
|
0.25
|
Mattergen
|
KRbIn2Pt
|
data_[K1Rb1In2Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2874]
_cell_length_b [5.2874]
_cell_length_c [6.3131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KRbIn2Pt]
_chemical_formula_sum '[K1 Rb1 In2 Pt1]'
_cell_volume [176.4954]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1.0
Rb Rb1 1 0.5000 0.5000 0.5000 1.0
In In2 2 0.0000 0.5000 0.0000 1.0
Pt Pt3 1 0.0000 0.0000 0.0000 1.0
]
|
5.168
|
0.097
|
0.2027
|
0.97
|
Mattergen
|
MgBi4Pb5
|
data_[Mg2Bi8Pb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3272]
_cell_length_b [5.2820]
_cell_length_c [7.0097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgBi4Pb5]
_chemical_formula_sum '[Mg2 Bi8 Pb10]'
_cell_volume [635.5859]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.5000 0.0000 1.0
Bi Bi1 4 0.0737 0.0000 0.2995 1.0
Bi Bi2 4 0.1818 0.5000 0.1692 1.0
Pb Pb3 4 0.1160 0.0000 0.8215 1.0
Pb Pb4 4 0.2012 0.5000 0.6436 1.0
Pb Pb5 2 0.0000 0.5000 0.5000 1.0
]
|
9.908
|
0.059
|
0.3886
|
0.59
|
Mattergen
|
Na3TlRh3O8
|
data_[Na9Tl3Rh9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.3984]
_cell_length_b [6.3984]
_cell_length_c [16.0212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na3TlRh3O8]
_chemical_formula_sum '[Na9 Tl3 Rh9 O24]'
_cell_volume [568.0256]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.0000 0.5000 0.5000 1.0
Tl Tl1 3 0.0000 0.0000 0.0000 1.0
Rh Rh2 9 0.0000 0.5000 0.0000 1.0
O O3 18 0.0303 0.5151 0.2664 1.0
O O4 6 0.0000 0.0000 0.2678 1.0
]
|
6.227
|
0.086
|
0.2443
|
0.86
|
Mattergen
|
Y2CdS4
|
data_[Y16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.3140]
_cell_length_b [11.3140]
_cell_length_c [11.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2CdS4]
_chemical_formula_sum '[Y16 Cd8 S32]'
_cell_volume [1448.2597]
_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
[
Y Y0 16 0.1250 0.1250 0.6250 1.0
Cd Cd1 8 0.0000 0.0000 0.0000 1.0
S S2 32 0.1177 0.1177 0.3823 1.0
]
|
3.839
|
0.0
|
0.1506
|
0.0
|
Mattergen
|
Cs2Li(InBr3)2
|
data_[Cs4Li2In4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1185]
_cell_length_b [8.1603]
_cell_length_c [9.3008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Li(InBr3)2]
_chemical_formula_sum '[Cs4 Li2 In4 Br12]'
_cell_volume [905.9922]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2167 0.5000 0.1994 1.0
Li Li1 2 0.0000 0.5000 0.5000 1.0
In In2 4 0.0322 0.0000 0.1793 1.0
Br Br3 8 0.0554 0.2781 0.7601 1.0
Br Br4 4 0.2397 0.5000 0.6049 1.0
]
|
3.599
|
0.097
|
0.1412
|
0.97
|
Mattergen
|
HoTmAlAu
|
data_[Ho1Tm1Al1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4723]
_cell_length_b [3.4723]
_cell_length_c [7.6138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [HoTmAlAu]
_chemical_formula_sum '[Ho1 Tm1 Al1 Au1]'
_cell_volume [91.7972]
_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
[
Ho Ho0 1 0.0000 0.0000 0.3593 1.0
Tm Tm1 1 0.0000 0.0000 0.8503 1.0
Al Al2 1 0.5000 0.5000 0.1034 1.0
Au Au3 1 0.5000 0.5000 0.6150 1.0
]
|
10.09
|
0.05
|
0.3958
|
0.5
|
Mattergen
|
K3Rb3CdBr8
|
data_[K9Rb9Cd3Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.5008]
_cell_length_b [9.5008]
_cell_length_c [23.8408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3Rb3CdBr8]
_chemical_formula_sum '[K9 Rb9 Cd3 Br24]'
_cell_volume [1863.6750]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 9 0.0000 0.5000 0.0000 1.0
Rb Rb1 9 0.0000 0.5000 0.5000 1.0
Cd Cd2 3 0.0000 0.0000 0.0000 1.0
Br Br3 18 0.0466 0.5233 0.7350 1.0
Br Br4 6 0.0000 0.0000 0.2542 1.0
]
|
3.008
|
0.009
|
0.118
|
0.09
|
Mattergen
|
PrSmPCl
|
data_[Pr3Sm3P3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0251]
_cell_length_b [4.0251]
_cell_length_c [21.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PrSmPCl]
_chemical_formula_sum '[Pr3 Sm3 P3 Cl3]'
_cell_volume [307.8323]
_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
[
Pr Pr0 3 0.0000 0.0000 0.1602 1.0
Sm Sm1 3 0.0000 0.0000 0.9692 1.0
P P2 3 0.0000 0.0000 0.5683 1.0
Cl Cl3 3 0.0000 0.0000 0.3943 1.0
]
|
5.789
|
0.043
|
0.2271
|
0.43
|
Mattergen
|
CsInBi4
|
data_[Cs4In4Bi16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8618]
_cell_length_b [8.2601]
_cell_length_c [8.0128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsInBi4]
_chemical_formula_sum '[Cs4 In4 Bi16]'
_cell_volume [969.3919]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2270 0.0000 0.8632 1.0
In In1 4 0.0457 0.5000 0.7778 1.0
Bi Bi2 8 0.0878 0.2114 0.4072 1.0
Bi Bi3 4 0.0000 0.2108 0.0000 1.0
Bi Bi4 4 0.2083 0.5000 0.5895 1.0
]
|
7.425
|
0.088
|
0.2912
|
0.88
|
Mattergen
|
Zr2NiS4
|
data_[Zr4Ni2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3335]
_cell_length_b [3.6933]
_cell_length_c [6.3091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr2NiS4]
_chemical_formula_sum '[Zr4 Ni2 S8]'
_cell_volume [273.7473]
_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
[
Zr Zr0 2 0.0023 0.5000 0.5069 1.0
Zr Zr1 2 0.4959 0.5000 0.9893 1.0
Ni Ni2 2 0.3242 0.0000 0.6566 1.0
S S3 2 0.1257 0.5000 0.9607 1.0
S S4 2 0.1281 0.0000 0.4631 1.0
S S5 2 0.3682 0.5000 0.5282 1.0
S S6 2 0.3730 0.0000 0.0459 1.0
]
|
4.482
|
0.0
|
0.1758
|
0.0
|
Mattergen
|
LiLa2Zn3Sn4
|
data_[Li1La2Zn3Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.6599]
_cell_length_b [4.6599]
_cell_length_c [11.0671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [LiLa2Zn3Sn4]
_chemical_formula_sum '[Li1 La2 Zn3 Sn4]'
_cell_volume [240.3152]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1.0
La La1 2 0.0000 0.5000 0.7526 1.0
Zn Zn2 2 0.0000 0.5000 0.1346 1.0
Zn Zn3 1 0.0000 0.0000 0.5000 1.0
Sn Sn4 2 0.0000 0.5000 0.3672 1.0
Sn Sn5 1 0.0000 0.0000 0.0000 1.0
Sn Sn6 1 0.5000 0.5000 0.0000 1.0
]
|
6.605
|
0.044
|
0.2591
|
0.44
|
Mattergen
|
NaDySnBr6
|
data_[Na2Dy2Sn2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.3599]
_cell_length_b [7.3599]
_cell_length_c [13.0646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [NaDySnBr6]
_chemical_formula_sum '[Na2 Dy2 Sn2 Br12]'
_cell_volume [612.8680]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.7500 1.0
Dy Dy1 2 0.3333 0.6667 0.2500 1.0
Sn Sn2 2 0.0000 0.0000 0.0000 1.0
Br Br3 12 0.0177 0.3534 0.1267 1.0
]
|
4.246
|
0.026
|
0.1665
|
0.26
|
Mattergen
|
LaNiAs
|
data_[La3Ni3As3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1554]
_cell_length_b [4.1554]
_cell_length_c [12.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LaNiAs]
_chemical_formula_sum '[La3 Ni3 As3]'
_cell_volume [179.9596]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3333 0.6667 0.6659 1.0
La La1 1 0.3333 0.6667 0.0000 1.0
Ni Ni2 2 0.6667 0.3333 0.1659 1.0
Ni Ni3 1 0.0000 0.0000 0.5000 1.0
As As4 2 0.0000 0.0000 0.1677 1.0
As As5 1 0.6667 0.3333 0.5000 1.0
]
|
7.544
|
0.014
|
0.2959
|
0.14
|
Mattergen
|
Na2CeTmSe4
|
data_[Na2Ce1Tm1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Tm 1.2500 1.7500 1.0950
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2906]
_cell_length_b [4.1991]
_cell_length_c [7.3988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2CeTmSe4]
_chemical_formula_sum '[Na2 Ce1 Tm1 Se4]'
_cell_volume [213.8577]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.5000 0.5000 1.0
Na Na1 1 0.5000 0.0000 0.5000 1.0
Ce Ce2 1 0.0000 0.0000 0.0000 1.0
Tm Tm3 1 0.5000 0.5000 0.0000 1.0
Se Se4 2 0.2553 0.5000 0.2333 1.0
Se Se5 2 0.2670 0.0000 0.7714 1.0
]
|
5.209
|
0.021
|
0.2043
|
0.21
|
Mattergen
|
InSbPt
|
data_[In4Sb4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5451]
_cell_length_b [6.5451]
_cell_length_c [6.5451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [InSbPt]
_chemical_formula_sum '[In4 Sb4 Pt4]'
_cell_volume [280.3834]
_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
[
In In0 4 0.0000 0.0000 0.5000 1.0
Sb Sb1 4 0.0000 0.0000 0.0000 1.0
Pt Pt2 4 0.2500 0.2500 0.2500 1.0
]
|
10.226
|
0.085
|
0.4011
|
0.85
|
Mattergen
|
Tl3CuNi2F9
|
data_[Tl3Cu1Ni2F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8709]
_cell_length_b [5.8709]
_cell_length_c [7.1955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl3CuNi2F9]
_chemical_formula_sum '[Tl3 Cu1 Ni2 F9]'
_cell_volume [214.7830]
_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
[
Tl Tl0 2 0.3333 0.6667 0.3356 1.0
Tl Tl1 1 0.0000 0.0000 0.0000 1.0
Cu Cu2 1 0.0000 0.0000 0.5000 1.0
Ni Ni3 2 0.3333 0.6667 0.8346 1.0
F F4 6 0.1680 0.3360 0.6679 1.0
F F5 3 0.0000 0.5000 0.0000 1.0
]
|
7.461
|
0.026
|
0.2927
|
0.26
|
Mattergen
|
Er5Ru4Rh
|
data_[Er5Ru4Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ru 2.2000 1.3000 0.6610
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3719]
_cell_length_b [3.3719]
_cell_length_c [17.0788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Er5Ru4Rh]
_chemical_formula_sum '[Er5 Ru4 Rh1]'
_cell_volume [194.1812]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.5000 0.5000 0.1015 1.0
Er Er1 2 0.5000 0.5000 0.3008 1.0
Er Er2 1 0.5000 0.5000 0.5000 1.0
Ru Ru3 2 0.0000 0.0000 0.2001 1.0
Ru Ru4 2 0.0000 0.0000 0.4003 1.0
Rh Rh5 1 0.0000 0.0000 0.0000 1.0
]
|
11.489
|
0.021
|
0.4507
|
0.21
|
Mattergen
|
CaSiAg
|
data_[Ca3Si3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.0380]
_cell_length_b [7.0380]
_cell_length_c [4.4141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CaSiAg]
_chemical_formula_sum '[Ca3 Si3 Ag3]'
_cell_volume [189.3510]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.5714 0.5000 1.0
Si Si1 2 0.3333 0.6667 0.0000 1.0
Si Si2 1 0.0000 0.0000 0.5000 1.0
Ag Ag3 3 0.0000 0.2435 0.0000 1.0
]
|
4.631
|
0.092
|
0.1817
|
0.92
|
Mattergen
|
Er5Hg2
|
data_[Er20Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1277]
_cell_length_b [7.2614]
_cell_length_c [6.7059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er5Hg2]
_chemical_formula_sum '[Er20 Hg8]'
_cell_volume [785.2260]
_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
[
Er Er0 8 0.0937 0.1493 0.0050 1.0
Er Er1 8 0.2278 0.4736 0.2601 1.0
Er Er2 4 0.0000 0.4968 0.7500 1.0
Hg Hg3 8 0.1127 0.2471 0.5132 1.0
]
|
10.468
|
0.07
|
0.4106
|
0.7
|
Mattergen
|
Nd2Dy(Y2Er)3
|
data_[Nd4Dy2Y12Er6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2236]
_cell_length_b [10.7610]
_cell_length_c [11.8934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Dy(Y2Er)3]
_chemical_formula_sum '[Nd4 Dy2 Y12 Er6]'
_cell_volume [784.4883]
_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
[
Nd Nd0 4 0.0000 0.3334 0.0000 1.0
Y Y1 8 0.2489 0.3337 0.7467 1.0
Y Y2 4 0.2478 0.0000 0.7464 1.0
Dy Dy3 2 0.0000 0.0000 0.0000 1.0
Er Er4 4 0.0000 0.1664 0.5000 1.0
Er Er5 2 0.0000 0.5000 0.5000 1.0
]
|
6.292
|
0.024
|
0.2468
|
0.24
|
Mattergen
|
La2BrN
|
data_[La4Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7880]
_cell_length_b [3.7880]
_cell_length_c [15.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [La2BrN]
_chemical_formula_sum '[La4 Br2 N2]'
_cell_volume [188.4875]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.3333 0.6667 0.5901 1.0
Br Br1 2 0.3333 0.6667 0.2500 1.0
N N2 2 0.0000 0.0000 0.0000 1.0
]
|
6.55
|
0.015
|
0.2569
|
0.15
|
Mattergen
|
Cs2NiBrCl6
|
data_[Cs4Ni2Br2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.8404]
_cell_length_b [9.8139]
_cell_length_c [8.1086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs2NiBrCl6]
_chemical_formula_sum '[Cs4 Ni2 Br2 Cl12]'
_cell_volume [623.9182]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2483 0.7529 1.0
Ni Ni1 2 0.0000 0.0000 0.2415 1.0
Br Br2 2 0.0000 0.5000 0.2634 1.0
Cl Cl3 4 0.0000 0.2513 0.2225 1.0
Cl Cl4 4 0.1993 0.0000 0.4357 1.0
Cl Cl5 4 0.2012 0.0000 0.0478 1.0
]
|
3.285
|
0.057
|
0.1289
|
0.57
|
Mattergen
|
Na3Mg2RhO6
|
data_[Na6Mg4Rh2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3363]
_cell_length_b [9.2468]
_cell_length_c [5.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Mg2RhO6]
_chemical_formula_sum '[Na6 Mg4 Rh2 O12]'
_cell_volume [265.8533]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1678 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Mg Mg2 4 0.0000 0.3331 0.0000 1.0
Rh Rh3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.2274 0.8405 0.2036 1.0
O O5 4 0.2492 0.5000 0.2017 1.0
]
|
3.954
|
0.0
|
0.1551
|
0.0
|
Mattergen
|
NbV5Ga6
|
data_[Nb1V5Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.8362]
_cell_length_b [5.3929]
_cell_length_c [6.7096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NbV5Ga6]
_chemical_formula_sum '[Nb1 V5 Ga6]'
_cell_volume [174.7200]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1.0
V V1 2 0.3291 0.5000 0.3328 1.0
V V2 2 0.3432 0.0000 0.3361 1.0
V V3 1 0.0000 0.5000 0.0000 1.0
Ga Ga4 4 0.1682 0.2530 0.6620 1.0
Ga Ga5 2 0.5000 0.2571 0.0000 1.0
]
|
7.28
|
0.058
|
0.2856
|
0.58
|
Mattergen
|
YbNdNi2
|
data_[Yb4Nd4Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8086]
_cell_length_b [6.8086]
_cell_length_c [6.8086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbNdNi2]
_chemical_formula_sum '[Yb4 Nd4 Ni8]'
_cell_volume [315.6251]
_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
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Nd Nd1 4 0.0000 0.0000 0.5000 1.0
Ni Ni2 8 0.2500 0.2500 0.2500 1.0
]
|
9.147
|
0.067
|
0.3588
|
0.67
|
Mattergen
|
HfHgS2
|
data_[Hf4Hg4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.7392]
_cell_length_b [3.6145]
_cell_length_c [6.2977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HfHgS2]
_chemical_formula_sum '[Hf4 Hg4 S8]'
_cell_volume [443.0832]
_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
[
Hf Hf0 2 0.0273 0.5000 0.1964 1.0
Hf Hf1 2 0.0280 0.0000 0.6971 1.0
Hg Hg2 2 0.2749 0.0000 0.2145 1.0
Hg Hg3 2 0.2799 0.0000 0.7184 1.0
S S4 2 0.1025 0.0000 0.4021 1.0
S S5 2 0.1030 0.5000 0.9039 1.0
S S6 2 0.4524 0.5000 0.9896 1.0
S S7 2 0.4528 0.0000 0.4914 1.0
]
|
6.644
|
0.012
|
0.2606
|
0.12
|
Mattergen
|
Sm(AgS)3
|
data_[Sm6Ag18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.3316]
_cell_length_b [7.3316]
_cell_length_c [20.2814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm(AgS)3]
_chemical_formula_sum '[Sm6 Ag18 S18]'
_cell_volume [944.1288]
_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
[
Sm Sm0 6 0.0000 0.0000 0.3339 1.0
Ag Ag1 18 0.0023 0.6783 0.1221 1.0
S S2 18 0.0021 0.6528 0.9244 1.0
]
|
6.017
|
0.036
|
0.236
|
0.36
|
Mattergen
|
PrNdFe4
|
data_[Pr4Nd4Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4705]
_cell_length_b [7.4705]
_cell_length_c [7.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrNdFe4]
_chemical_formula_sum '[Pr4 Nd4 Fe16]'
_cell_volume [416.9246]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2500 0.2500 0.7500 1.0
Nd Nd1 4 0.0000 0.0000 0.0000 1.0
Fe Fe2 16 0.1251 0.1251 0.3749 1.0
]
|
8.102
|
0.1
|
0.3178
|
1.0
|
Mattergen
|
CaCoGe2
|
data_[Ca4Co4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2724]
_cell_length_b [16.7483]
_cell_length_c [4.1530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaCoGe2]
_chemical_formula_sum '[Ca4 Co4 Ge8]'
_cell_volume [297.1688]
_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 0.1077 0.7500 1.0
Co Co1 4 0.0000 0.3177 0.7500 1.0
Ge Ge2 4 0.0000 0.2493 0.2500 1.0
Ge Ge3 4 0.0000 0.4543 0.7500 1.0
]
|
5.46
|
0.075
|
0.2142
|
0.75
|
Mattergen
|
Tm4Hg5Ir2
|
data_[Tm4Hg5Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Hg 2.0000 1.5000 1.2450
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6796]
_cell_length_b [3.5912]
_cell_length_c [9.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tm4Hg5Ir2]
_chemical_formula_sum '[Tm4 Hg5 Ir2]'
_cell_volume [258.8479]
_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
[
Tm Tm0 2 0.1806 0.5000 0.8510 1.0
Tm Tm1 2 0.2107 0.5000 0.4383 1.0
Hg Hg2 2 0.1686 0.0000 0.1431 1.0
Hg Hg3 2 0.4605 0.0000 0.6652 1.0
Hg Hg4 1 0.5000 0.0000 0.0000 1.0
Ir Ir5 2 0.0809 0.0000 0.6401 1.0
]
|
13.235
|
0.006
|
0.5191
|
0.06
|
Mattergen
|
Ho4HfZr3N8
|
data_[Ho12Hf3Zr9N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.6568]
_cell_length_b [6.6568]
_cell_length_c [16.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ho4HfZr3N8]
_chemical_formula_sum '[Ho12 Hf3 Zr9 N24]'
_cell_volume [632.8905]
_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
[
Ho Ho0 9 0.0000 0.5000 0.5000 1.0
Ho Ho1 3 -0.0000 -0.0000 0.5000 1.0
Hf Hf2 3 0.0000 0.0000 0.0000 1.0
Zr Zr3 9 0.0000 0.5000 0.0000 1.0
N N4 18 0.0046 0.5023 0.7442 1.0
N N5 6 0.0000 0.0000 0.2548 1.0
]
|
9.634
|
0.0
|
0.3779
|
0.0
|
Mattergen
|
LiNd(MgCd2)2
|
data_[Li3Nd3Mg6Cd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9386]
_cell_length_b [4.9386]
_cell_length_c [25.8345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiNd(MgCd2)2]
_chemical_formula_sum '[Li3 Nd3 Mg6 Cd12]'
_cell_volume [545.6782]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 -0.0000 0.5000 1.0
Nd Nd1 3 0.0000 0.0000 0.0000 1.0
Mg Mg2 6 0.0000 0.0000 0.2481 1.0
Cd Cd3 6 0.0000 0.0000 0.1305 1.0
Cd Cd4 6 0.0000 0.0000 0.3890 1.0
]
|
5.929
|
0.045
|
0.2326
|
0.45
|
Mattergen
|
Pr2ZnGe
|
data_[Pr4Zn2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0959]
_cell_length_b [4.1917]
_cell_length_c [8.7585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr2ZnGe]
_chemical_formula_sum '[Pr4 Zn2 Ge2]'
_cell_volume [210.4402]
_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
[
Pr Pr0 2 0.2098 0.2500 0.4200 1.0
Pr Pr1 2 0.2840 0.7500 0.0620 1.0
Zn Zn2 2 0.1589 0.2500 0.7790 1.0
Ge Ge3 2 0.3637 0.7500 0.7066 1.0
]
|
6.626
|
0.067
|
0.2599
|
0.67
|
Mattergen
|
HoZr3Zn8
|
data_[Ho3Zr9Zn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2976]
_cell_length_b [5.2976]
_cell_length_c [25.9364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HoZr3Zn8]
_chemical_formula_sum '[Ho3 Zr9 Zn24]'
_cell_volume [630.3868]
_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
[
Ho Ho0 3 0.0000 0.0000 0.8756 1.0
Zr Zr1 3 0.0000 0.0000 0.0019 1.0
Zr Zr2 3 0.0000 0.0000 0.3746 1.0
Zr Zr3 3 0.0000 0.0000 0.4972 1.0
Zn Zn4 9 0.0005 0.5002 0.9388 1.0
Zn Zn5 9 0.1676 0.3351 0.7699 1.0
Zn Zn6 3 0.0000 0.0000 0.1869 1.0
Zn Zn7 3 0.0000 0.0000 0.6877 1.0
]
|
7.601
|
0.037
|
0.2981
|
0.37
|
Mattergen
|
Rb5CuHgO2
|
data_[Rb5Cu1Hg1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.8305]
_cell_length_b [5.8305]
_cell_length_c [9.4653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Rb5CuHgO2]
_chemical_formula_sum '[Rb5 Cu1 Hg1 O2]'
_cell_volume [321.7746]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2115 1.0
Rb Rb1 1 0.0000 0.0000 0.5000 1.0
Cu Cu2 1 0.0000 0.0000 0.0000 1.0
Hg Hg3 1 0.5000 0.5000 0.5000 1.0
O O4 2 0.0000 0.0000 0.1927 1.0
]
|
3.734
|
0.037
|
0.1465
|
0.37
|
Mattergen
|
TbInI
|
data_[Tb2In2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5269]
_cell_length_b [4.5269]
_cell_length_c [12.0126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TbInI]
_chemical_formula_sum '[Tb2 In2 I2]'
_cell_volume [213.1941]
_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
[
Tb Tb0 2 0.0000 0.0000 0.1789 1.0
In In1 2 0.3333 0.6667 0.0419 1.0
I I2 2 0.3333 0.6667 0.6651 1.0
]
|
6.241
|
0.063
|
0.2448
|
0.63
|
Mattergen
|
Li2Er2ScTl2
|
data_[Li6Er6Sc3Tl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7541]
_cell_length_b [4.7541]
_cell_length_c [26.0358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Er2ScTl2]
_chemical_formula_sum '[Li6 Er6 Sc3 Tl6]'
_cell_volume [509.6006]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.3858 1.0
Er Er1 6 0.0000 0.0000 0.1251 1.0
Sc Sc2 3 0.0000 0.0000 0.0000 1.0
Tl Tl3 6 0.0000 0.0000 0.2652 1.0
]
|
7.841
|
0.092
|
0.3076
|
0.92
|
Mattergen
|
SmAsHPd
|
data_[Sm1As1H1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3683]
_cell_length_b [4.3683]
_cell_length_c [3.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SmAsHPd]
_chemical_formula_sum '[Sm1 As1 H1 Pd1]'
_cell_volume [65.0980]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.3333 0.6667 0.6934 1.0
As As1 1 0.6667 0.3333 0.1703 1.0
Pd Pd2 1 0.0000 0.0000 0.2123 1.0
H H3 1 0.0000 0.0000 0.6849 1.0
]
|
8.487
|
0.008
|
0.3329
|
0.08
|
Mattergen
|
TaAlGe
|
data_[Ta8Al8Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.0887]
_cell_length_b [8.9921]
_cell_length_c [8.5769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [TaAlGe]
_chemical_formula_sum '[Ta8 Al8 Ge8]'
_cell_volume [392.4607]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.0000 0.0000 0.9357 1.0
Al Al1 8 0.0000 0.0000 0.2734 1.0
Ge Ge2 8 0.0000 0.0000 0.6028 1.0
]
|
9.497
|
0.033
|
0.3725
|
0.33
|
Mattergen
|
HoErZnGa
|
data_[Ho4Er4Zn4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0723]
_cell_length_b [7.0723]
_cell_length_c [7.0723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoErZnGa]
_chemical_formula_sum '[Ho4 Er4 Zn4 Ga4]'
_cell_volume [353.7399]
_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
[
Ho Ho0 4 0.0000 0.0000 0.0000 1.0
Er Er1 4 0.0000 0.0000 0.5000 1.0
Zn Zn2 4 0.2500 0.2500 0.7500 1.0
Ga Ga3 4 0.2500 0.2500 0.2500 1.0
]
|
8.775
|
0.009
|
0.3442
|
0.09
|
Mattergen
|
NaLi2AsS4
|
data_[Na2Li4As2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.3339]
_cell_length_b [6.3339]
_cell_length_c [8.6212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [NaLi2AsS4]
_chemical_formula_sum '[Na2 Li4 As2 S8]'
_cell_volume [345.8704]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1.0
Li Li1 4 0.0000 0.5000 0.2500 1.0
As As2 2 0.0000 0.0000 0.5000 1.0
S S3 8 0.2022 0.2022 0.3557 1.0
]
|
2.305
|
0.0
|
0.0904
|
0.0
|
Mattergen
|
Na2Mn(CrS3)2
|
data_[Na4Mn2Cr4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0664]
_cell_length_b [10.4949]
_cell_length_c [6.9583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Mn(CrS3)2]
_chemical_formula_sum '[Na4 Mn2 Cr4 S12]'
_cell_volume [424.0066]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1661 0.0000 1.0
Mn Mn1 2 0.0000 0.0000 0.5000 1.0
Cr Cr2 4 0.0000 0.3326 0.5000 1.0
S S3 8 0.2287 0.1644 0.6933 1.0
S S4 4 0.2367 0.5000 0.6937 1.0
]
|
3.112
|
0.0
|
0.1221
|
0.0
|
Mattergen
|
SmEuSn2
|
data_[Sm2Eu2Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Eu 1.2000 1.8500 1.1985
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0645]
_cell_length_b [5.0645]
_cell_length_c [9.0905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SmEuSn2]
_chemical_formula_sum '[Sm2 Eu2 Sn4]'
_cell_volume [233.1624]
_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
[
Sm Sm0 2 0.0000 0.0000 0.0000 1.0
Eu Eu1 2 0.0000 0.0000 0.5000 1.0
Sn Sn2 4 0.0000 0.5000 0.2500 1.0
]
|
7.688
|
0.097
|
0.3016
|
0.97
|
Mattergen
|
Pr2Ga3CuNi4
|
data_[Pr2Ga3Cu1Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1532]
_cell_length_b [4.1532]
_cell_length_c [9.9286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pr2Ga3CuNi4]
_chemical_formula_sum '[Pr2 Ga3 Cu1 Ni4]'
_cell_volume [171.2574]
_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
[
Pr Pr0 2 0.0000 0.5000 0.7493 1.0
Ga Ga1 2 0.0000 0.5000 0.1240 1.0
Ga Ga2 1 0.0000 0.0000 0.5000 1.0
Cu Cu3 1 0.5000 0.5000 0.5000 1.0
Ni Ni4 2 0.0000 0.5000 0.3683 1.0
Ni Ni5 1 0.0000 0.0000 0.0000 1.0
Ni Ni6 1 0.5000 0.5000 0.0000 1.0
]
|
7.653
|
0.025
|
0.3002
|
0.25
|
Mattergen
|
LaTb2Ho
|
data_[La3Tb6Ho3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6177]
_cell_length_b [3.6177]
_cell_length_c [34.9744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaTb2Ho]
_chemical_formula_sum '[La3 Tb6 Ho3]'
_cell_volume [396.4055]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.0000 0.0000 0.3335 1.0
Tb Tb1 3 0.0000 0.0000 0.7522 1.0
Tb Tb2 3 0.0000 0.0000 0.9146 1.0
Ho Ho3 3 0.0000 0.0000 0.4997 1.0
]
|
7.813
|
0.016
|
0.3065
|
0.16
|
Mattergen
|
ZrIn
|
data_[Zr1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1636]
_cell_length_b [3.1636]
_cell_length_c [4.4577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrIn]
_chemical_formula_sum '[Zr1 In1]'
_cell_volume [44.6140]
_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
[
Zr Zr0 1 0.0000 0.0000 0.0000 1.0
In In1 1 0.5000 0.5000 0.5000 1.0
]
|
7.669
|
0.0
|
0.3008
|
0.0
|
Mattergen
|
Li2Ce3(As2Pd)2
|
data_[Li2Ce3As4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3565]
_cell_length_b [4.3565]
_cell_length_c [14.5928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2Ce3(As2Pd)2]
_chemical_formula_sum '[Li2 Ce3 As4 Pd2]'
_cell_volume [239.8533]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.4418 1.0
Ce Ce1 2 0.0000 0.0000 0.2701 1.0
Ce Ce2 1 0.0000 0.0000 0.0000 1.0
As As3 2 0.3333 0.6667 0.1275 1.0
As As4 2 0.3333 0.6667 0.6259 1.0
Pd Pd5 2 0.3333 0.6667 0.8567 1.0
]
|
6.555
|
0.032
|
0.2571
|
0.32
|
Mattergen
|
LiSmInPd
|
data_[Li4Sm4In4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8958]
_cell_length_b [6.8958]
_cell_length_c [6.8958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiSmInPd]
_chemical_formula_sum '[Li4 Sm4 In4 Pd4]'
_cell_volume [327.9111]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1.0
Sm Sm1 4 0.2500 0.2500 0.7500 1.0
In In2 4 0.2500 0.2500 0.2500 1.0
Pd Pd3 4 0.0000 0.0000 0.5000 1.0
]
|
7.668
|
0.066
|
0.3008
|
0.66
|
Mattergen
|
MgSnPd
|
data_[Mg2Sn2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.5997]
_cell_length_b [3.5997]
_cell_length_c [8.8872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [MgSnPd]
_chemical_formula_sum '[Mg2 Sn2 Pd2]'
_cell_volume [115.1598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.2914 1.0
Sn Sn1 2 0.0000 0.0000 0.6093 1.0
Pd Pd2 2 0.0000 0.0000 0.9492 1.0
]
|
7.193
|
0.085
|
0.2821
|
0.85
|
Mattergen
|
TbCe(SiNi)2
|
data_[Tb1Ce1Si2Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0472]
_cell_length_b [4.0472]
_cell_length_c [7.8386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TbCe(SiNi)2]
_chemical_formula_sum '[Tb1 Ce1 Si2 Ni2]'
_cell_volume [111.1946]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.5000 1.0
Ce Ce1 1 0.0000 0.0000 0.0000 1.0
Si Si2 2 0.3333 0.6667 0.7488 1.0
Ni Ni3 2 0.3333 0.6667 0.2546 1.0
]
|
7.058
|
0.011
|
0.2768
|
0.11
|
Mattergen
|
PrEu2Zn
|
data_[Pr1Eu2Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Eu 1.2000 1.8500 1.1985
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7344]
_cell_length_b [3.7344]
_cell_length_c [9.3453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrEu2Zn]
_chemical_formula_sum '[Pr1 Eu2 Zn1]'
_cell_volume [130.3258]
_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
[
Pr Pr0 1 0.5000 0.5000 0.5000 1.0
Eu Eu1 2 0.0000 0.0000 0.1991 1.0
Zn Zn2 1 0.5000 0.5000 0.0000 1.0
]
|
6.501
|
0.049
|
0.255
|
0.49
|
Mattergen
|
CsKTlPd
|
data_[Cs3K3Tl3Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.8154]
_cell_length_b [4.8154]
_cell_length_c [27.8086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsKTlPd]
_chemical_formula_sum '[Cs3 K3 Tl3 Pd3]'
_cell_volume [558.4285]
_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
[
Cs Cs0 3 0.0000 0.0000 0.3136 1.0
K K1 3 0.0000 0.0000 0.1368 1.0
Tl Tl2 3 0.0000 0.0000 0.5508 1.0
Pd Pd3 3 0.0000 0.0000 0.8852 1.0
]
|
4.307
|
0.048
|
0.1689
|
0.48
|
Mattergen
|
Na3Zr(BiS3)2
|
data_[Na6Zr2Bi4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0079]
_cell_length_b [12.2097]
_cell_length_c [7.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Zr(BiS3)2]
_chemical_formula_sum '[Na6 Zr2 Bi4 S12]'
_cell_volume [564.3457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1712 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Zr Zr2 2 0.0000 0.0000 0.0000 1.0
Bi Bi3 4 0.0000 0.3344 0.0000 1.0
S S4 8 0.2314 0.1557 0.2267 1.0
S S5 4 0.2345 0.0000 0.7746 1.0
]
|
4.535
|
0.088
|
0.1779
|
0.88
|
Mattergen
|
Na2NiAgH6
|
data_[Na2Ni1Ag1H6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.0249]
_cell_length_b [5.0249]
_cell_length_c [5.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na2NiAgH6]
_chemical_formula_sum '[Na2 Ni1 Ag1 H6]'
_cell_volume [110.8432]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.1925 1.0
Ni Ni1 1 0.0000 0.0000 0.0000 1.0
Ag Ag2 1 0.0000 0.0000 0.5000 1.0
H H3 6 0.1487 0.2973 0.8168 1.0
]
|
3.275
|
0.097
|
0.1285
|
0.97
|
Mattergen
|
CuPPd
|
data_[Cu4P4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.6348]
_cell_length_b [5.6348]
_cell_length_c [5.6348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CuPPd]
_chemical_formula_sum '[Cu4 P4 Pd4]'
_cell_volume [178.9075]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1.0
P P1 4 0.2500 0.2500 0.2500 1.0
Pd Pd2 4 0.0000 0.0000 0.5000 1.0
]
|
7.46
|
0.094
|
0.2926
|
0.94
|
Mattergen
|
Nb5As4
|
data_[Nb10As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9645]
_cell_length_b [9.9645]
_cell_length_c [3.4538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Nb5As4]
_chemical_formula_sum '[Nb10 As8]'
_cell_volume [342.9358]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.1305 0.1946 0.5000 1.0
Nb Nb1 2 0.0000 0.0000 0.0000 1.0
As As2 8 0.0539 0.7167 0.0000 1.0
]
|
7.401
|
0.016
|
0.2903
|
0.16
|
Mattergen
|
CsNdPbBr6
|
data_[Cs4Nd4Pb4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [10.5688]
_cell_length_b [11.0073]
_cell_length_c [15.4618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsNdPbBr6]
_chemical_formula_sum '[Cs4 Nd4 Pb4 Br24]'
_cell_volume [1798.7432]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.4250 1.0
Nd Nd1 4 0.0000 0.0000 0.0000 1.0
Pb Pb2 4 0.2500 0.2500 0.7500 1.0
Br Br3 16 0.2019 0.0389 0.8763 1.0
Br Br4 4 0.0000 0.2500 0.0628 1.0
Br Br5 4 0.0000 0.2500 0.6569 1.0
]
|
3.559
|
0.059
|
0.1396
|
0.59
|
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