Dataset Viewer
Database
stringclasses 1
value | Reduced Formula
stringlengths 2
13
| CIF
stringlengths 772
1.6k
| 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
|
Y2AlIn
|
data_[Y4Al2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.0987]
_cell_length_b [8.0408]
_cell_length_c [3.5364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Y2AlIn]
_chemical_formula_sum '[Y4 Al2 In2]'
_cell_volume [201.8532]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2500 0.2500 0.0000 1.0
Al Al1 2 0.0000 0.0000 0.5000 1.0
In In2 2 0.0000 0.5000 0.5000 1.0
]
|
5.259
|
0.043
|
0.2063
|
0.43
|
Mattergen
|
YScTlAu
|
data_[Y4Sc4Tl4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2369]
_cell_length_b [7.2369]
_cell_length_c [7.2369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YScTlAu]
_chemical_formula_sum '[Y4 Sc4 Tl4 Au4]'
_cell_volume [379.0104]
_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 0.2500 0.2500 0.7500 1.0
Sc Sc1 4 0.2500 0.2500 0.2500 1.0
Tl Tl2 4 0.0000 0.0000 0.5000 1.0
Au Au3 4 0.0000 0.0000 0.0000 1.0
]
|
9.38
|
0.055
|
0.3679
|
0.55
|
Mattergen
|
TaV(PbO3)2
|
data_[Ta4V4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0600]
_cell_length_b [8.0600]
_cell_length_c [8.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TaV(PbO3)2]
_chemical_formula_sum '[Ta4 V4 Pb8 O24]'
_cell_volume [523.6056]
_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
[
Ta Ta0 4 0.0000 0.0000 0.0000 1.0
V V1 4 0.0000 0.0000 0.5000 1.0
Pb Pb2 8 0.2500 0.2500 0.2500 1.0
O O3 24 0.0000 0.0000 0.2488 1.0
]
|
9.416
|
0.049
|
0.3693
|
0.49
|
Mattergen
|
Ca2NiSn4Rh3
|
data_[Ca2Ni1Sn4Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5213]
_cell_length_b [4.5213]
_cell_length_c [10.6888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2NiSn4Rh3]
_chemical_formula_sum '[Ca2 Ni1 Sn4 Rh3]'
_cell_volume [218.5039]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.7387 1.0
Ni Ni1 1 0.5000 0.5000 0.5000 1.0
Sn Sn2 2 0.0000 0.5000 0.3790 1.0
Sn Sn3 1 0.0000 0.0000 0.0000 1.0
Sn Sn4 1 0.5000 0.5000 0.0000 1.0
Rh Rh5 2 0.0000 0.5000 0.1329 1.0
Rh Rh6 1 0.0000 0.0000 0.5000 1.0
]
|
7.01
|
0.046
|
0.275
|
0.46
|
Mattergen
|
Pr3(GaCu)4
|
data_[Pr6Ga8Cu8]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1579]
_cell_length_b [4.3142]
_cell_length_c [24.9832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr3(GaCu)4]
_chemical_formula_sum '[Pr6 Ga8 Cu8]'
_cell_volume [448.1418]
_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 4 0.0000 0.0000 0.3480 1.0
Pr Pr1 2 0.0000 0.5000 0.5000 1.0
Ga Ga2 4 0.0000 0.0000 0.1980 1.0
Ga Ga3 4 0.0000 0.5000 0.0516 1.0
Cu Cu4 4 0.0000 0.0000 0.0991 1.0
Cu Cu5 4 0.0000 0.5000 0.2495 1.0
]
|
7.083
|
0.016
|
0.2778
|
0.16
|
Mattergen
|
K4Tm3InO8
|
data_[K12Tm9In3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.8061]
_cell_length_b [6.8061]
_cell_length_c [18.7292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4Tm3InO8]
_chemical_formula_sum '[K12 Tm9 In3 O24]'
_cell_volume [751.3579]
_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
K K1 3 0.0000 0.0000 0.0000 1.0
Tm Tm2 9 0.0000 0.5000 0.5000 1.0
In In3 3 -0.0000 -0.0000 0.5000 1.0
O O4 18 0.0010 0.5005 0.7713 1.0
O O5 6 0.0000 0.0000 0.2273 1.0
]
|
6.007
|
0.016
|
0.2356
|
0.16
|
Mattergen
|
Rb2Dy(BO3)2
|
data_[Rb6Dy3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5623]
_cell_length_b [5.5623]
_cell_length_c [19.2952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2Dy(BO3)2]
_chemical_formula_sum '[Rb6 Dy3 B6 O18]'
_cell_volume [516.9888]
_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 6 0.0000 0.0000 0.2086 1.0
Dy Dy1 3 0.0000 0.0000 0.0000 1.0
B B2 6 0.0000 0.0000 0.4028 1.0
O O3 18 0.0465 0.5233 0.2634 1.0
]
|
4.346
|
0.0
|
0.1705
|
0.0
|
Mattergen
|
Cs2SrSnI6
|
data_[Cs8Sr4Sn4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.8186]
_cell_length_b [12.8186]
_cell_length_c [12.8186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2SrSnI6]
_chemical_formula_sum '[Cs8 Sr4 Sn4 I24]'
_cell_volume [2106.3250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Sr Sr1 4 0.0000 0.0000 0.5000 1.0
Sn Sn2 4 0.0000 0.0000 0.0000 1.0
I I3 24 0.0000 0.0000 0.2468 1.0
]
|
3.89
|
0.04
|
0.1526
|
0.4
|
Mattergen
|
NdAlSi
|
data_[Nd2Al2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.3105]
_cell_length_b [4.1994]
_cell_length_c [7.2848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [NdAlSi]
_chemical_formula_sum '[Nd2 Al2 Si2]'
_cell_volume [131.8678]
_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 2 0.2500 0.0000 0.2368 1.0
Al Al1 2 0.2500 0.5000 0.5867 1.0
Si Si2 2 0.2500 0.5000 0.9222 1.0
]
|
5.02
|
0.081
|
0.1969
|
0.81
|
Mattergen
|
TiTe
|
data_[Ti2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.5851]
_cell_length_b [3.5851]
_cell_length_c [7.2713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TiTe]
_chemical_formula_sum '[Ti2 Te2]'
_cell_volume [93.4560]
_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 0.5000 0.8917 1.0
Te Te1 2 0.0000 0.5000 0.2813 1.0
]
|
6.235
|
0.021
|
0.2446
|
0.21
|
Mattergen
|
Cs3Rb2VF9
|
data_[Cs3Rb2V1F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.0219]
_cell_length_b [7.0219]
_cell_length_c [8.2952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3Rb2VF9]
_chemical_formula_sum '[Cs3 Rb2 V1 F9]'
_cell_volume [354.2144]
_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
[
Cs Cs0 2 0.3333 0.6667 0.2492 1.0
Cs Cs1 1 0.0000 0.0000 0.0000 1.0
Rb Rb2 2 0.3333 0.6667 0.7888 1.0
V V3 1 0.0000 0.0000 0.5000 1.0
F F4 6 0.1276 0.2552 0.6294 1.0
F F5 3 0.0000 0.5000 0.0000 1.0
]
|
3.711
|
0.022
|
0.1456
|
0.22
|
Mattergen
|
CaCd(AgBr3)2
|
data_[Ca3Cd3Ag6Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.2405]
_cell_length_b [7.2405]
_cell_length_c [19.6699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CaCd(AgBr3)2]
_chemical_formula_sum '[Ca3 Cd3 Ag6 Br18]'
_cell_volume [893.0332]
_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 0.3212 1.0
Cd Cd1 3 0.0000 0.0000 0.8213 1.0
Ag Ag2 3 0.0000 0.0000 0.0180 1.0
Ag Ag3 3 0.0000 0.0000 0.5152 1.0
Br Br4 9 0.0010 0.3071 0.9131 1.0
Br Br5 9 0.0100 0.6554 0.0824 1.0
]
|
4.728
|
0.044
|
0.1855
|
0.44
|
Mattergen
|
LiH4Pd2Rh
|
data_[Li2H8Pd4Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.1552]
_cell_length_b [4.1552]
_cell_length_c [8.7013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [LiH4Pd2Rh]
_chemical_formula_sum '[Li2 H8 Pd4 Rh2]'
_cell_volume [150.2305]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.2196 0.2196 0.1298 1.0
Pd Pd2 4 0.0000 0.5000 0.2500 1.0
Rh Rh3 2 0.0000 0.0000 0.0000 1.0
]
|
7.223
|
0.074
|
0.2833
|
0.74
|
Mattergen
|
Tb5Zr
|
data_[Tb10Zr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.9536]
_cell_length_b [14.8635]
_cell_length_c [4.9432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Tb5Zr]
_chemical_formula_sum '[Tb10 Zr2]'
_cell_volume [363.9580]
_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 4 0.0000 0.1608 0.5000 1.0
Tb Tb1 4 0.0000 0.3399 0.0000 1.0
Tb Tb2 2 0.0000 0.5000 0.5000 1.0
Zr Zr3 2 0.0000 0.0000 0.0000 1.0
]
|
8.083
|
0.071
|
0.3171
|
0.71
|
Mattergen
|
Tl2CdHg
|
data_[Tl4Cd2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [4.6980]
_cell_length_b [5.1137]
_cell_length_c [9.4783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Tl2CdHg]
_chemical_formula_sum '[Tl4 Cd2 Hg2]'
_cell_volume [227.7077]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.0203 1.0
Tl Tl1 2 0.0000 0.5000 0.7275 1.0
Cd Cd2 2 0.0000 0.0000 0.4823 1.0
Hg Hg3 2 0.0000 0.5000 0.2698 1.0
]
|
10.527
|
0.018
|
0.4129
|
0.18
|
Mattergen
|
MnIr3
|
data_[Mn4Ir12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8270]
_cell_length_b [3.8270]
_cell_length_c [15.3181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [MnIr3]
_chemical_formula_sum '[Mn4 Ir12]'
_cell_volume [224.3446]
_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
[
Mn Mn0 4 0.0000 0.0000 0.3765 1.0
Ir Ir1 4 0.0000 0.0000 0.1257 1.0
Ir Ir2 4 0.0000 0.5000 0.0000 1.0
Ir Ir3 4 0.0000 0.5000 0.2500 1.0
]
|
18.699
|
0.013
|
0.7335
|
0.13
|
Mattergen
|
Ca3(Sn2Hg)2
|
data_[Ca6Sn8Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0851]
_cell_length_b [4.7986]
_cell_length_c [9.2024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(Sn2Hg)2]
_chemical_formula_sum '[Ca6 Sn8 Hg4]'
_cell_volume [513.9513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1326 0.5000 0.6879 1.0
Ca Ca1 2 0.0000 0.0000 0.0000 1.0
Sn Sn2 4 0.0600 0.0000 0.3795 1.0
Sn Sn3 4 0.1946 0.5000 0.0509 1.0
Hg Hg4 4 0.1968 0.5000 0.3674 1.0
]
|
6.438
|
0.059
|
0.2525
|
0.59
|
Mattergen
|
LiNd2Ru
|
data_[Li1Nd2Ru1]
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
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5088]
_cell_length_b [3.5088]
_cell_length_c [8.2946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiNd2Ru]
_chemical_formula_sum '[Li1 Nd2 Ru1]'
_cell_volume [102.1191]
_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
Nd Nd1 2 0.0000 0.0000 0.2067 1.0
Ru Ru2 1 0.5000 0.5000 0.0000 1.0
]
|
6.447
|
0.063
|
0.2529
|
0.63
|
Mattergen
|
LiLa(YIn2)2
|
data_[Li3La3Y6In12]
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
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2874]
_cell_length_b [5.2874]
_cell_length_c [26.8920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiLa(YIn2)2]
_chemical_formula_sum '[Li3 La3 Y6 In12]'
_cell_volume [651.0796]
_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
La La1 3 0.0000 0.0000 0.0000 1.0
Y Y2 6 0.0000 0.0000 0.2453 1.0
In In3 6 0.0000 0.0000 0.1280 1.0
In In4 6 0.0000 0.0000 0.3800 1.0
]
|
5.99
|
0.053
|
0.235
|
0.53
|
Mattergen
|
Ba2CdNi3F12
|
data_[Ba6Cd3Ni9F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2665]
_cell_length_b [7.2665]
_cell_length_c [17.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2CdNi3F12]
_chemical_formula_sum '[Ba6 Cd3 Ni9 F36]'
_cell_volume [784.5907]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.3876 1.0
Cd Cd1 3 0.0000 0.0000 0.0000 1.0
Ni Ni2 9 0.0000 0.5000 0.5000 1.0
F F3 18 0.0280 0.5140 0.3807 1.0
F F4 18 0.0545 0.5273 0.8123 1.0
]
|
5.023
|
0.083
|
0.197
|
0.83
|
Mattergen
|
RbBiSb
|
data_[Rb2Bi2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.1713]
_cell_length_b [4.1713]
_cell_length_c [13.2658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [RbBiSb]
_chemical_formula_sum '[Rb2 Bi2 Sb2]'
_cell_volume [230.8248]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0028 1.0
Bi Bi1 2 0.0000 0.0000 0.2916 1.0
Sb Sb2 2 0.0000 0.0000 0.7056 1.0
]
|
5.988
|
0.069
|
0.2349
|
0.69
|
Mattergen
|
Zn2Ga2Cu2Ag
|
data_[Zn4Ga4Cu4Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6993]
_cell_length_b [3.8541]
_cell_length_c [6.3570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn2Ga2Cu2Ag]
_chemical_formula_sum '[Zn4 Ga4 Cu4 Ag2]'
_cell_volume [212.3627]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0743 0.5000 0.6902 1.0
Ga Ga1 4 0.2146 0.5000 0.1711 1.0
Cu Cu2 4 0.1420 0.0000 0.4334 1.0
Ag Ag3 2 0.0000 0.0000 0.0000 1.0
]
|
7.901
|
0.075
|
0.3099
|
0.75
|
Mattergen
|
Ba2AlCdHg6
|
data_[Ba2Al1Cd1Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2877]
_cell_length_b [7.3548]
_cell_length_c [7.7270]
_cell_angle_alpha [77.8936]
_cell_angle_beta [71.4878]
_cell_angle_gamma [67.7408]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2AlCdHg6]
_chemical_formula_sum '[Ba2 Al1 Cd1 Hg6]'
_cell_volume [311.9608]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2069 0.2425 0.2902 1.0
Al Al1 1 0.0000 0.0000 0.0000 1.0
Cd Cd2 1 0.5000 0.5000 0.5000 1.0
Hg Hg3 2 0.2012 0.7647 0.2746 1.0
Hg Hg4 2 0.2853 0.6125 0.8947 1.0
Hg Hg5 2 0.2961 0.2045 0.7749 1.0
]
|
8.61
|
0.096
|
0.3377
|
0.96
|
Mattergen
|
Rb2PrMnO4
|
data_[Rb4Pr2Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.3570]
_cell_length_b [6.3570]
_cell_length_c [7.8464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Rb2PrMnO4]
_chemical_formula_sum '[Rb4 Pr2 Mn2 O8]'
_cell_volume [317.0795]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1.0
Rb Rb1 2 0.0000 0.5000 0.7500 1.0
Pr Pr2 2 0.0000 0.5000 0.2500 1.0
Mn Mn3 2 0.0000 0.0000 0.5000 1.0
O O4 8 0.1476 0.2408 0.4102 1.0
]
|
4.512
|
0.099
|
0.177
|
0.99
|
Mattergen
|
SrMgHg
|
data_[Sr2Mg2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.6602]
_cell_length_b [4.6602]
_cell_length_c [8.3806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrMgHg]
_chemical_formula_sum '[Sr2 Mg2 Hg2]'
_cell_volume [182.0057]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.1546 1.0
Mg Mg1 2 0.0000 0.0000 0.5000 1.0
Hg Hg2 2 0.0000 0.5000 0.7297 1.0
]
|
5.702
|
0.0
|
0.2237
|
0.0
|
Mattergen
|
Li4In3Au2
|
data_[Li8In6Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5170]
_cell_length_b [4.4054]
_cell_length_c [8.7988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4In3Au2]
_chemical_formula_sum '[Li8 In6 Au4]'
_cell_volume [326.7707]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0068 0.0000 0.3200 1.0
Li Li1 4 0.1634 0.5000 0.8944 1.0
In In2 4 0.1676 0.5000 0.5706 1.0
In In3 2 0.0000 0.0000 0.0000 1.0
Au Au4 4 0.1817 0.5000 0.2071 1.0
]
|
7.787
|
0.054
|
0.3054
|
0.54
|
Mattergen
|
CaPtAu2
|
data_[Ca1Pt1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2595]
_cell_length_b [4.2595]
_cell_length_c [4.1801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaPtAu2]
_chemical_formula_sum '[Ca1 Pt1 Au2]'
_cell_volume [75.8423]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1.0
Pt Pt1 1 0.0000 0.0000 0.5000 1.0
Au Au2 2 0.0000 0.5000 0.0000 1.0
]
|
13.774
|
0.081
|
0.5403
|
0.81
|
Mattergen
|
MgGaNiRu
|
data_[Mg4Ga4Ni4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0239]
_cell_length_b [6.0239]
_cell_length_c [6.0239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgGaNiRu]
_chemical_formula_sum '[Mg4 Ga4 Ni4 Ru4]'
_cell_volume [218.5966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1.0
Ga Ga1 4 0.0000 0.0000 0.5000 1.0
Ni Ni2 4 0.2500 0.2500 0.7500 1.0
Ru Ru3 4 0.2500 0.2500 0.2500 1.0
]
|
7.712
|
0.04
|
0.3025
|
0.4
|
Mattergen
|
NdSmZnRh
|
data_[Nd2Sm2Zn2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4458]
_cell_length_b [4.0047]
_cell_length_c [10.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NdSmZnRh]
_chemical_formula_sum '[Nd2 Sm2 Zn2 Rh2]'
_cell_volume [193.6007]
_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 2 0.0000 0.0000 0.1404 1.0
Sm Sm1 2 0.5000 0.0000 0.8622 1.0
Zn Zn2 2 0.5000 0.0000 0.5698 1.0
Rh Rh3 2 0.0000 0.0000 0.4275 1.0
]
|
7.941
|
0.037
|
0.3115
|
0.37
|
Mattergen
|
Cs3(BiO3)2
|
data_[Cs6Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2910]
_cell_length_b [4.2910]
_cell_length_c [26.7601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs3(BiO3)2]
_chemical_formula_sum '[Cs6 Bi4 O12]'
_cell_volume [492.7212]
_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 0.0000 0.1967 1.0
Cs Cs1 2 0.0000 0.0000 0.0000 1.0
Bi Bi2 4 0.0000 0.0000 0.3929 1.0
O O3 8 0.0000 0.5000 0.0876 1.0
O O4 4 0.0000 0.0000 0.3168 1.0
]
|
6.152
|
0.051
|
0.2413
|
0.51
|
Mattergen
|
Tb2TlIr
|
data_[Tb6Tl3Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tl 1.6200 1.9000 1.3325
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0421]
_cell_length_b [4.0421]
_cell_length_c [23.9187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tb2TlIr]
_chemical_formula_sum '[Tb6 Tl3 Ir3]'
_cell_volume [338.4405]
_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
[
Tb Tb0 3 0.0000 0.0000 0.7297 1.0
Tb Tb1 3 0.0000 0.0000 0.9370 1.0
Tl Tl2 3 0.0000 0.0000 0.4993 1.0
Ir Ir3 3 0.0000 0.0000 0.3340 1.0
]
|
10.516
|
0.087
|
0.4125
|
0.87
|
Mattergen
|
Ba2Sn3HgAu4
|
data_[Ba2Sn3Hg1Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.9656]
_cell_length_b [4.9656]
_cell_length_c [11.1084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ba2Sn3HgAu4]
_chemical_formula_sum '[Ba2 Sn3 Hg1 Au4]'
_cell_volume [273.9058]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.7544 1.0
Sn Sn1 2 0.0000 0.5000 0.1208 1.0
Sn Sn2 1 0.0000 0.0000 0.5000 1.0
Hg Hg3 1 0.5000 0.5000 0.5000 1.0
Au Au4 2 0.0000 0.5000 0.3704 1.0
Au Au5 1 0.0000 0.0000 0.0000 1.0
Au Au6 1 0.5000 0.5000 0.0000 1.0
]
|
9.817
|
0.006
|
0.3851
|
0.06
|
Mattergen
|
Ba6TlZn2
|
data_[Ba24Tl4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.3211]
_cell_length_b [11.8914]
_cell_length_c [12.0145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba6TlZn2]
_chemical_formula_sum '[Ba24 Tl4 Zn8]'
_cell_volume [1617.4448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.2505 0.1866 1.0
Ba Ba1 8 0.1964 0.1661 0.5000 1.0
Ba Ba2 8 0.2340 0.5000 0.3261 1.0
Tl Tl3 2 0.0000 0.0000 0.0000 1.0
Tl Tl4 2 0.0000 0.5000 0.0000 1.0
Zn Zn5 4 0.0000 0.0000 0.3402 1.0
Zn Zn6 4 0.0000 0.3915 0.5000 1.0
]
|
4.76
|
0.033
|
0.1867
|
0.33
|
Mattergen
|
Ba2Ca(IrO4)3
|
data_[Ba6Ca3Ir9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3302]
_cell_length_b [7.3302]
_cell_length_c [16.6678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Ca(IrO4)3]
_chemical_formula_sum '[Ba6 Ca3 Ir9 O36]'
_cell_volume [775.6077]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.3898 1.0
Ca Ca1 3 0.0000 0.0000 0.0000 1.0
Ir Ir2 9 0.0000 0.5000 0.5000 1.0
O O3 18 0.0242 0.5121 0.3881 1.0
O O4 18 0.0510 0.5255 0.8245 1.0
]
|
6.958
|
0.014
|
0.2729
|
0.14
|
Mattergen
|
Zr2Ir3
|
data_[Zr16Ir24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.9847]
_cell_length_b [13.2784]
_cell_length_c [6.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Zr2Ir3]
_chemical_formula_sum '[Zr16 Ir24]'
_cell_volume [718.0077]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 16 0.0754 0.2029 0.8914 1.0
Ir Ir1 16 0.0518 0.1062 0.3603 1.0
Ir Ir2 8 0.0000 0.0000 0.9966 1.0
]
|
14.045
|
0.087
|
0.5509
|
0.87
|
Mattergen
|
Pr2Sn3PdPt4
|
data_[Pr2Sn3Pd1Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2647]
_cell_length_b [4.2647]
_cell_length_c [12.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pr2Sn3PdPt4]
_chemical_formula_sum '[Pr2 Sn3 Pd1 Pt4]'
_cell_volume [219.6046]
_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 0.7312 1.0
Sn Sn1 2 0.0000 0.5000 0.1333 1.0
Sn Sn2 1 0.0000 0.0000 0.5000 1.0
Pd Pd3 1 0.5000 0.5000 0.5000 1.0
Pt Pt4 2 0.0000 0.5000 0.3494 1.0
Pt Pt5 1 0.0000 0.0000 0.0000 1.0
Pt Pt6 1 0.5000 0.5000 0.0000 1.0
]
|
11.529
|
0.057
|
0.4522
|
0.57
|
Mattergen
|
Li3Tl(RhO3)2
|
data_[Li6Tl2Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [C2/m]
_cell_length_a [5.4906]
_cell_length_b [9.7294]
_cell_length_c [5.1072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Tl(RhO3)2]
_chemical_formula_sum '[Li6 Tl2 Rh4 O12]'
_cell_volume [259.8198]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1952 0.5000 1.0
Li Li1 2 0.0000 0.5000 0.5000 1.0
Tl Tl2 2 0.0000 0.0000 0.0000 1.0
Rh Rh3 4 0.0000 0.3341 0.0000 1.0
O O4 8 0.2445 0.1817 0.2316 1.0
O O5 4 0.1995 0.5000 0.2303 1.0
]
|
6.736
|
0.042
|
0.2642
|
0.42
|
Mattergen
|
Sr2InSb2
|
data_[Sr4In2Sb4]
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
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.4550]
_cell_length_b [8.4550]
_cell_length_c [4.6913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Sr2InSb2]
_chemical_formula_sum '[Sr4 In2 Sb4]'
_cell_volume [335.3651]
_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 0.1752 0.3248 0.5000 1.0
In In1 2 0.0000 0.0000 0.0000 1.0
Sb Sb2 4 0.1247 0.6247 0.0000 1.0
]
|
5.284
|
0.089
|
0.2073
|
0.89
|
Mattergen
|
KBa3Cu
|
data_[K1Ba3Cu1]
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
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.5288]
_cell_length_b [6.5288]
_cell_length_c [6.5288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KBa3Cu]
_chemical_formula_sum '[K1 Ba3 Cu1]'
_cell_volume [278.2877]
_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 0.5000 0.5000 0.5000 1.0
Ba Ba1 3 0.0000 0.0000 0.5000 1.0
Cu Cu2 1 0.0000 0.0000 0.0000 1.0
]
|
3.071
|
0.064
|
0.1205
|
0.64
|
Mattergen
|
LiMgCu2
|
data_[Li1Mg1Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.0269]
_cell_length_b [3.2207]
_cell_length_c [5.8227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [LiMgCu2]
_chemical_formula_sum '[Li1 Mg1 Cu2]'
_cell_volume [56.7643]
_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
Mg Mg1 1 0.5000 0.5000 0.0000 1.0
Cu Cu2 2 0.0000 0.0000 0.2748 1.0
]
|
4.632
|
0.09
|
0.1817
|
0.9
|
Mattergen
|
RbCa2(HgPb)2
|
data_[Rb3Ca6Hg6Pb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2519]
_cell_length_b [5.2519]
_cell_length_c [31.2429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbCa2(HgPb)2]
_chemical_formula_sum '[Rb3 Ca6 Hg6 Pb6]'
_cell_volume [746.2902]
_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 0.0000 1.0
Ca Ca1 6 0.0000 0.0000 0.1356 1.0
Hg Hg2 6 0.0000 0.0000 0.4464 1.0
Pb Pb3 6 0.0000 0.0000 0.2488 1.0
]
|
6.55
|
0.08
|
0.2569
|
0.8
|
Mattergen
|
BiSBr
|
data_[Bi1S1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1027]
_cell_length_b [4.1027]
_cell_length_c [7.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BiSBr]
_chemical_formula_sum '[Bi1 S1 Br1]'
_cell_volume [103.7008]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 1 0.3333 0.6667 0.0259 1.0
S S1 1 0.0000 0.0000 0.2228 1.0
Br Br2 1 0.6667 0.3333 0.7513 1.0
]
|
5.139
|
0.015
|
0.2016
|
0.15
|
Mattergen
|
Sr2CuSi4Ir3
|
data_[Sr2Cu1Si4Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2466]
_cell_length_b [4.2466]
_cell_length_c [9.9703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Sr2CuSi4Ir3]
_chemical_formula_sum '[Sr2 Cu1 Si4 Ir3]'
_cell_volume [179.8003]
_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 2 0.0000 0.5000 0.7510 1.0
Si Si1 2 0.0000 0.5000 0.3759 1.0
Si Si2 1 0.0000 0.0000 0.0000 1.0
Si Si3 1 0.5000 0.5000 0.0000 1.0
Cu Cu4 1 0.5000 0.5000 0.5000 1.0
Ir Ir5 2 0.0000 0.5000 0.1239 1.0
Ir Ir6 1 0.0000 0.0000 0.5000 1.0
]
|
8.568
|
0.078
|
0.3361
|
0.78
|
Mattergen
|
La2ZnSi3Pt4
|
data_[La2Zn1Si3Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.3320]
_cell_length_b [4.3320]
_cell_length_c [10.0054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [La2ZnSi3Pt4]
_chemical_formula_sum '[La2 Zn1 Si3 Pt4]'
_cell_volume [187.7632]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.7454 1.0
Zn Zn1 1 0.5000 0.5000 0.5000 1.0
Si Si2 2 0.0000 0.5000 0.1258 1.0
Si Si3 1 0.0000 0.0000 0.5000 1.0
Pt Pt4 2 0.0000 0.5000 0.3679 1.0
Pt Pt5 1 0.0000 0.0000 0.0000 1.0
Pt Pt6 1 0.5000 0.5000 0.0000 1.0
]
|
10.682
|
0.0
|
0.419
|
0.0
|
Mattergen
|
Na2Nb3O8
|
data_[Na4Nb6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7948]
_cell_length_b [6.3387]
_cell_length_c [5.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Nb3O8]
_chemical_formula_sum '[Na4 Nb6 O16]'
_cell_volume [366.2885]
_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 0.2245 0.5000 0.6638 1.0
Nb Nb1 4 0.0000 0.2757 0.0000 1.0
Nb Nb2 2 0.0000 0.0000 0.5000 1.0
O O3 8 0.0982 0.2218 0.3927 1.0
O O4 4 0.0962 0.0000 0.9055 1.0
O O5 4 0.1088 0.5000 0.9495 1.0
]
|
4.105
|
0.075
|
0.161
|
0.75
|
Mattergen
|
Ce4CSI2
|
data_[Ce4C1S1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9751]
_cell_length_b [3.9472]
_cell_length_c [8.0273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ce4CSI2]
_chemical_formula_sum '[Ce4 C1 S1 I2]'
_cell_volume [212.1658]
_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 0.2546 0.5000 0.1861 1.0
Ce Ce1 2 0.2962 0.0000 0.8213 1.0
C C2 1 0.5000 0.5000 0.0000 1.0
S S3 1 0.0000 0.0000 0.0000 1.0
I I4 1 0.0000 0.5000 0.5000 1.0
I I5 1 0.5000 0.0000 0.5000 1.0
]
|
6.718
|
0.057
|
0.2635
|
0.57
|
Mattergen
|
LiZnIO4
|
data_[Li4Zn4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [5.8863]
_cell_length_b [11.0100]
_cell_length_c [6.2900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [LiZnIO4]
_chemical_formula_sum '[Li4 Zn4 I4 O16]'
_cell_volume [407.6450]
_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 0.2500 0.4355 0.5637 1.0
Zn Zn1 4 0.0000 0.0000 0.5626 1.0
I I2 4 0.2500 0.2185 0.8734 1.0
O O3 8 0.0138 0.1875 0.0555 1.0
O O4 4 0.2500 0.0436 0.7772 1.0
O O5 4 0.2500 0.4177 0.9072 1.0
]
|
4.289
|
0.097
|
0.1682
|
0.97
|
Mattergen
|
ScHRh3
|
data_[Sc4H4Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7204]
_cell_length_b [5.7512]
_cell_length_c [4.5491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScHRh3]
_chemical_formula_sum '[Sc4 H4 Rh12]'
_cell_volume [254.2384]
_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
[
Sc Sc0 4 0.1564 0.0000 0.2829 1.0
H H1 4 0.2500 0.2500 0.0000 1.0
Rh Rh2 8 0.0829 0.2602 0.7516 1.0
Rh Rh3 4 0.1622 0.5000 0.2536 1.0
]
|
9.266
|
0.051
|
0.3635
|
0.51
|
Mattergen
|
Sr2AgRh
|
data_[Sr4Ag2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ag 1.9300 1.6000 1.0867
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2040]
_cell_length_b [4.5566]
_cell_length_c [8.6748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2AgRh]
_chemical_formula_sum '[Sr4 Ag2 Rh2]'
_cell_volume [229.6505]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2261 0.2500 0.4388 1.0
Sr Sr1 2 0.3085 0.7500 0.0788 1.0
Ag Ag2 2 0.1381 0.2500 0.7836 1.0
Rh Rh3 2 0.3493 0.7500 0.7176 1.0
]
|
5.582
|
0.03
|
0.219
|
0.3
|
Mattergen
|
TbMnPH
|
data_[Tb2Mn2P2H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7159]
_cell_length_b [3.7159]
_cell_length_c [7.9673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TbMnPH]
_chemical_formula_sum '[Tb2 Mn2 P2 H2]'
_cell_volume [110.0141]
_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 0.5000 0.3292 1.0
Mn Mn1 2 0.0000 0.0000 0.0000 1.0
P P2 2 0.0000 0.5000 0.8272 1.0
H H3 2 0.0000 0.0000 0.5000 1.0
]
|
7.422
|
0.0
|
0.2911
|
0.0
|
Mattergen
|
Li2NiRu
|
data_[Li6Ni3Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.5938]
_cell_length_b [2.5938]
_cell_length_c [26.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2NiRu]
_chemical_formula_sum '[Li6 Ni3 Ru3]'
_cell_volume [152.8089]
_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 0.2468 1.0
Ni Ni1 3 -0.0000 -0.0000 0.5000 1.0
Ru Ru2 3 0.0000 0.0000 0.0000 1.0
]
|
5.661
|
0.1
|
0.2221
|
1.0
|
Mattergen
|
K2AsAuCl6
|
data_[K8As4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3888]
_cell_length_b [10.3888]
_cell_length_c [10.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AsAuCl6]
_chemical_formula_sum '[K8 As4 Au4 Cl24]'
_cell_volume [1121.2415]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1.0
As As1 4 0.0000 0.0000 0.0000 1.0
Au Au2 4 0.0000 0.0000 0.5000 1.0
Cl Cl3 24 0.0000 0.0000 0.2426 1.0
]
|
3.334
|
0.095
|
0.1308
|
0.95
|
Mattergen
|
ZnCu2PbS4
|
data_[Zn2Cu4Pb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.5689]
_cell_length_b [5.5689]
_cell_length_c [10.9517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [ZnCu2PbS4]
_chemical_formula_sum '[Zn2 Cu4 Pb2 S8]'
_cell_volume [339.6410]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1.0
Cu Cu1 4 0.0000 0.5000 0.2500 1.0
Pb Pb2 2 0.0000 0.0000 0.5000 1.0
S S3 8 0.2281 0.2281 0.1403 1.0
]
|
5.163
|
0.074
|
0.2025
|
0.74
|
Mattergen
|
CaNi2Rh3
|
data_[Ca1Ni2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.2440]
_cell_length_b [5.2440]
_cell_length_c [4.0358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CaNi2Rh3]
_chemical_formula_sum '[Ca1 Ni2 Rh3]'
_cell_volume [96.1136]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1.0
Ni Ni1 2 0.3333 0.6667 0.0000 1.0
Rh Rh2 3 0.0000 0.5000 0.5000 1.0
]
|
8.054
|
0.064
|
0.3159
|
0.64
|
Mattergen
|
La8Ga3CuI4
|
data_[La24Ga9Cu3I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.9359]
_cell_length_b [8.9359]
_cell_length_c [22.8959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La8Ga3CuI4]
_chemical_formula_sum '[La24 Ga9 Cu3 I12]'
_cell_volume [1583.3125]
_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 18 0.0003 0.5001 0.7378 1.0
La La1 6 0.0000 0.0000 0.2611 1.0
Ga Ga2 9 0.0000 0.5000 0.0000 1.0
Cu Cu3 3 0.0000 0.0000 0.0000 1.0
I I4 9 0.0000 0.5000 0.5000 1.0
I I5 3 -0.0000 -0.0000 0.5000 1.0
]
|
5.952
|
0.07
|
0.2335
|
0.7
|
Mattergen
|
Er4Si3Pt
|
data_[Er4Si3Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9004]
_cell_length_b [4.1580]
_cell_length_c [10.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Er4Si3Pt]
_chemical_formula_sum '[Er4 Si3 Pt1]'
_cell_volume [172.1248]
_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 1 0.0000 0.0000 0.8620 1.0
Er Er1 1 0.0000 0.5000 0.3577 1.0
Er Er2 1 0.5000 0.0000 0.1417 1.0
Er Er3 1 0.5000 0.5000 0.6430 1.0
Si Si4 1 0.0000 0.0000 0.5706 1.0
Si Si5 1 0.0000 0.5000 0.0807 1.0
Si Si6 1 0.5000 0.0000 0.4246 1.0
Pt Pt7 1 0.5000 0.5000 0.9197 1.0
]
|
9.149
|
0.001
|
0.3589
|
0.01
|
Mattergen
|
InSiSe3
|
data_[In2Si2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.5972]
_cell_length_b [6.5972]
_cell_length_c [7.3669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [InSiSe3]
_chemical_formula_sum '[In2 Si2 Se6]'
_cell_volume [277.6703]
_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
[
In In0 2 0.3333 0.6667 0.5000 1.0
Si Si1 2 0.0000 0.0000 0.3443 1.0
Se Se2 6 0.0000 0.3351 0.2565 1.0
]
|
4.542
|
0.0
|
0.1782
|
0.0
|
Mattergen
|
LaNiPt
|
data_[La1Ni1Pt1]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.2501]
_cell_length_b [4.2501]
_cell_length_c [4.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LaNiPt]
_chemical_formula_sum '[La1 Ni1 Pt1]'
_cell_volume [63.6742]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.0000 1.0
Ni Ni1 1 0.6667 0.3333 0.5000 1.0
Pt Pt2 1 0.3333 0.6667 0.5000 1.0
]
|
10.241
|
0.069
|
0.4017
|
0.69
|
Mattergen
|
MgPd5S
|
data_[Mg1Pd5S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9780]
_cell_length_b [3.9780]
_cell_length_c [6.9358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgPd5S]
_chemical_formula_sum '[Mg1 Pd5 S1]'
_cell_volume [109.7579]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.0000 1.0
Pd Pd1 4 0.0000 0.5000 0.2901 1.0
Pd Pd2 1 0.0000 0.0000 0.0000 1.0
S S3 1 0.0000 0.0000 0.5000 1.0
]
|
8.903
|
0.003
|
0.3492
|
0.03
|
Mattergen
|
LaErTm
|
data_[La4Er4Tm4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5487]
_cell_length_b [20.1946]
_cell_length_c [5.4378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LaErTm]
_chemical_formula_sum '[La4 Er4 Tm4]'
_cell_volume [389.6922]
_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 0.0000 0.2050 0.7500 1.0
Er Er1 4 0.0000 0.3896 0.7500 1.0
Tm Tm2 4 0.0000 0.0397 0.7500 1.0
]
|
8.098
|
0.04
|
0.3176
|
0.4
|
Mattergen
|
Pr2NdPd
|
data_[Pr2Nd1Pd1]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7011]
_cell_length_b [3.7011]
_cell_length_c [8.8203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2NdPd]
_chemical_formula_sum '[Pr2 Nd1 Pd1]'
_cell_volume [120.8246]
_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 0.0000 0.1984 1.0
Nd Nd1 1 0.5000 0.5000 0.5000 1.0
Pd Pd2 1 0.5000 0.5000 0.0000 1.0
]
|
7.318
|
0.09
|
0.287
|
0.9
|
Mattergen
|
Cu2PdAu2
|
data_[Cu8Pd4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2101]
_cell_length_b [13.5683]
_cell_length_c [5.3800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cu2PdAu2]
_chemical_formula_sum '[Cu8 Pd4 Au8]'
_cell_volume [307.3240]
_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 0.1904 0.3298 1.0
Cu Cu1 4 0.0000 0.3925 0.5766 1.0
Pd Pd2 4 0.0000 0.3965 0.0736 1.0
Au Au3 4 0.0000 0.0008 0.3222 1.0
Au Au4 4 0.0000 0.2046 0.8321 1.0
]
|
13.561
|
0.055
|
0.5319
|
0.55
|
Mattergen
|
TbEr2InN
|
data_[Tb1Er2In1N1]
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
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7686]
_cell_length_b [4.7686]
_cell_length_c [4.8443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TbEr2InN]
_chemical_formula_sum '[Tb1 Er2 In1 N1]'
_cell_volume [110.1565]
_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
Er Er1 2 0.0000 0.5000 0.0000 1.0
In In2 1 0.5000 0.5000 0.5000 1.0
N N3 1 0.0000 0.0000 0.0000 1.0
]
|
9.38
|
0.005
|
0.3679
|
0.05
|
Mattergen
|
AlGaPd
|
data_[Al2Ga2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.3936]
_cell_length_b [3.3936]
_cell_length_c [8.1264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [AlGaPd]
_chemical_formula_sum '[Al2 Ga2 Pd2]'
_cell_volume [93.5886]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.6111 1.0
Ga Ga1 2 0.0000 0.0000 0.2862 1.0
Pd Pd2 2 0.0000 0.0000 0.9528 1.0
]
|
7.208
|
0.094
|
0.2827
|
0.94
|
Mattergen
|
La3Pr3SmS8
|
data_[La9Pr9Sm3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2051]
_cell_length_b [8.2051]
_cell_length_c [20.2860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La3Pr3SmS8]
_chemical_formula_sum '[La9 Pr9 Sm3 S24]'
_cell_volume [1182.7561]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 9 0.0000 0.5000 0.0000 1.0
Pr Pr1 9 0.0000 0.5000 0.5000 1.0
Sm Sm2 3 -0.0000 -0.0000 0.5000 1.0
S S3 18 0.0074 0.5037 0.2476 1.0
S S4 6 0.0000 0.0000 0.2496 1.0
]
|
5.249
|
0.001
|
0.2059
|
0.01
|
Mattergen
|
TmMgZnAu
|
data_[Tm4Mg4Zn4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8189]
_cell_length_b [6.8189]
_cell_length_c [6.8189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TmMgZnAu]
_chemical_formula_sum '[Tm4 Mg4 Zn4 Au4]'
_cell_volume [317.0604]
_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 0.2500 0.2500 0.2500 1.0
Mg Mg1 4 0.2500 0.2500 0.7500 1.0
Zn Zn2 4 0.0000 0.0000 0.0000 1.0
Au Au3 4 0.0000 0.0000 0.5000 1.0
]
|
9.545
|
0.027
|
0.3744
|
0.27
|
Mattergen
|
Ce2DyZrAs4
|
data_[Ce2Dy1Zr1As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
Zr 1.3300 1.5500 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1045]
_cell_length_b [4.1013]
_cell_length_c [7.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ce2DyZrAs4]
_chemical_formula_sum '[Ce2 Dy1 Zr1 As4]'
_cell_volume [195.2541]
_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 1 0.5000 0.0000 0.5000 1.0
Ce Ce1 1 0.5000 0.5000 0.0000 1.0
Dy Dy2 1 0.0000 0.5000 0.5000 1.0
Zr Zr3 1 0.0000 0.0000 0.0000 1.0
As As4 2 0.2347 0.5000 0.2381 1.0
As As5 2 0.2392 0.0000 0.7539 1.0
]
|
7.09
|
0.009
|
0.2781
|
0.09
|
Mattergen
|
CeSbHRu
|
data_[Ce1Sb1H1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.6424]
_cell_length_b [4.6424]
_cell_length_c [3.6964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CeSbHRu]
_chemical_formula_sum '[Ce1 Sb1 H1 Ru1]'
_cell_volume [68.9925]
_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 1 0.6667 0.3333 0.0000 1.0
Sb Sb1 1 0.0000 0.0000 0.5000 1.0
H H2 1 0.3333 0.6667 0.0000 1.0
Ru Ru3 1 0.3333 0.6667 0.5000 1.0
]
|
8.76
|
0.013
|
0.3436
|
0.13
|
Mattergen
|
CsCu2GeI6
|
data_[Cs4Cu8Ge4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3405]
_cell_length_b [14.6794]
_cell_length_c [7.9547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsCu2GeI6]
_chemical_formula_sum '[Cs4 Cu8 Ge4 I24]'
_cell_volume [1762.7054]
_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 0.1202 0.2500 1.0
Cu Cu1 8 0.2182 0.4446 0.2513 1.0
Ge Ge2 4 0.0000 0.2607 0.7500 1.0
I I3 8 0.0663 0.3597 0.0697 1.0
I I4 8 0.1315 0.1360 0.7632 1.0
I I5 8 0.2316 0.4130 0.5780 1.0
]
|
4.123
|
0.076
|
0.1617
|
0.76
|
Mattergen
|
PrYTmCu
|
data_[Pr1Y1Tm1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5058]
_cell_length_b [3.5058]
_cell_length_c [8.5993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [PrYTmCu]
_chemical_formula_sum '[Pr1 Y1 Tm1 Cu1]'
_cell_volume [105.6905]
_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 0.0000 0.0000 0.0759 1.0
Y Y1 1 0.5000 0.5000 0.7665 1.0
Tm Tm2 1 0.5000 0.5000 0.3792 1.0
Cu Cu3 1 0.0000 0.0000 0.5632 1.0
]
|
7.263
|
0.046
|
0.2849
|
0.46
|
Mattergen
|
Li2Cd2Ag3
|
data_[Li4Cd4Ag6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2443]
_cell_length_b [4.1732]
_cell_length_c [6.7683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Cd2Ag3]
_chemical_formula_sum '[Li4 Cd4 Ag6]'
_cell_volume [257.3394]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2091 0.0000 0.1550 1.0
Cd Cd1 4 0.0785 0.0000 0.7258 1.0
Ag Ag2 4 0.1430 0.5000 0.4230 1.0
Ag Ag3 2 0.0000 0.5000 0.0000 1.0
]
|
7.257
|
0.012
|
0.2847
|
0.12
|
Mattergen
|
CsMgSbTe3
|
data_[Cs2Mg2Sb2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.4059]
_cell_length_b [4.5701]
_cell_length_c [11.1413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsMgSbTe3]
_chemical_formula_sum '[Cs2 Mg2 Sb2 Te6]'
_cell_volume [495.8381]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2093 0.2500 0.2445 1.0
Mg Mg1 2 0.0876 0.2500 0.6122 1.0
Sb Sb2 2 0.3341 0.7500 0.8747 1.0
Te Te3 2 0.1305 0.2500 0.8753 1.0
Te Te4 2 0.2011 0.7500 0.5371 1.0
Te Te5 2 0.4682 0.7500 0.1501 1.0
]
|
4.432
|
0.0
|
0.1738
|
0.0
|
Mattergen
|
Nd4Dy2Ho2Er
|
data_[Nd8Dy4Ho4Er2]
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
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2653]
_cell_length_b [5.0659]
_cell_length_c [8.0301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd4Dy2Ho2Er]
_chemical_formula_sum '[Nd8 Dy4 Ho4 Er2]'
_cell_volume [588.5940]
_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 0.0534 0.5000 0.3292 1.0
Nd Nd1 4 0.2226 0.0000 0.3301 1.0
Dy Dy2 4 0.1115 0.0000 0.6714 1.0
Ho Ho3 4 0.1669 0.5000 0.9994 1.0
Er Er4 2 0.0000 0.0000 0.0000 1.0
]
|
7.894
|
0.029
|
0.3096
|
0.29
|
Mattergen
|
Nb6Al2Ni
|
data_[Nb6Al2Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.2056]
_cell_length_b [7.2056]
_cell_length_c [3.4466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Nb6Al2Ni]
_chemical_formula_sum '[Nb6 Al2 Ni1]'
_cell_volume [154.9733]
_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 3 0.0000 0.4039 0.5000 1.0
Nb Nb1 3 0.0000 0.7454 0.0000 1.0
Al Al2 2 0.3333 0.6667 0.0000 1.0
Ni Ni3 1 0.0000 0.0000 0.5000 1.0
]
|
7.18
|
0.096
|
0.2816
|
0.96
|
Mattergen
|
DySbPd
|
data_[Dy4Sb4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6022]
_cell_length_b [6.6022]
_cell_length_c [6.6022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [DySbPd]
_chemical_formula_sum '[Dy4 Sb4 Pd4]'
_cell_volume [287.7844]
_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 0.0000 0.0000 1.0
Sb Sb1 4 0.0000 0.0000 0.5000 1.0
Pd Pd2 4 0.2500 0.2500 0.2500 1.0
]
|
9.017
|
0.0
|
0.3537
|
0.0
|
Mattergen
|
CrMoAs2
|
data_[Cr2Mo2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.4064]
_cell_length_b [6.3641]
_cell_length_c [5.9046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CrMoAs2]
_chemical_formula_sum '[Cr2 Mo2 As4]'
_cell_volume [128.0058]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.4367 0.5052 1.0
Mo Mo1 2 0.5000 0.0563 0.4952 1.0
As As2 2 0.0000 0.1876 0.1939 1.0
As As3 2 0.5000 0.3317 0.8057 1.0
]
|
7.726
|
0.052
|
0.3031
|
0.52
|
Mattergen
|
SrZn2InAu
|
data_[Sr2Zn4In2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.3402]
_cell_length_b [4.3761]
_cell_length_c [12.1498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [SrZn2InAu]
_chemical_formula_sum '[Sr2 Zn4 In2 Au2]'
_cell_volume [230.7598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.5609 1.0
Zn Zn1 2 0.0000 0.0000 0.9472 1.0
Zn Zn2 2 0.0000 0.5000 0.8075 1.0
In In3 2 0.0000 0.5000 0.3104 1.0
Au Au4 2 0.0000 0.0000 0.1619 1.0
]
|
7.631
|
0.026
|
0.2993
|
0.26
|
Mattergen
|
Nd2Y3Er6Zr
|
data_[Nd4Y6Er12Zr2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1232]
_cell_length_b [10.5793]
_cell_length_c [11.6849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Y3Er6Zr]
_chemical_formula_sum '[Nd4 Y6 Er12 Zr2]'
_cell_volume [745.4711]
_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 0.3333 0.0000 1.0
Y Y1 4 0.0000 0.1664 0.5000 1.0
Y Y2 2 0.0000 0.5000 0.5000 1.0
Er Er3 8 0.2454 0.1630 0.2468 1.0
Er Er4 4 0.2436 0.0000 0.7534 1.0
Zr Zr5 2 0.0000 0.0000 0.0000 1.0
]
|
7.351
|
0.062
|
0.2883
|
0.62
|
Mattergen
|
SnRhPb
|
data_[Sn4Rh4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.6370]
_cell_length_b [6.6370]
_cell_length_c [5.9038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [SnRhPb]
_chemical_formula_sum '[Sn4 Rh4 Pb4]'
_cell_volume [260.0669]
_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
[
Sn Sn0 4 0.1621 0.6621 0.0000 1.0
Rh Rh1 4 0.0000 0.0000 0.2396 1.0
Pb Pb2 4 0.1686 0.3314 0.5000 1.0
]
|
10.952
|
0.09
|
0.4296
|
0.9
|
Mattergen
|
Sn2HgPb5
|
data_[Sn8Hg4Pb20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.7199]
_cell_length_b [8.7199]
_cell_length_c [12.9380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sn2HgPb5]
_chemical_formula_sum '[Sn8 Hg4 Pb20]'
_cell_volume [983.7695]
_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
[
Sn Sn0 8 0.1425 0.6425 0.5000 1.0
Hg Hg1 4 0.0000 0.0000 0.2500 1.0
Pb Pb2 16 0.1464 0.3536 0.3417 1.0
Pb Pb3 4 0.0000 0.0000 0.0000 1.0
]
|
9.952
|
0.078
|
0.3904
|
0.78
|
Mattergen
|
PrTiRh
|
data_[Pr2Ti2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ti 1.5400 1.4000 0.8517
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.4523]
_cell_length_b [4.4523]
_cell_length_c [6.7381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PrTiRh]
_chemical_formula_sum '[Pr2 Ti2 Rh2]'
_cell_volume [133.5721]
_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 0.8657 1.0
Ti Ti1 2 0.0000 0.0000 0.5000 1.0
Rh Rh2 2 0.0000 0.5000 0.3151 1.0
]
|
7.252
|
0.034
|
0.2845
|
0.34
|
Mattergen
|
YTmPtRh
|
data_[Y4Tm4Pt4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tm 1.2500 1.7500 1.0950
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8975]
_cell_length_b [6.8975]
_cell_length_c [6.8975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YTmPtRh]
_chemical_formula_sum '[Y4 Tm4 Pt4 Rh4]'
_cell_volume [328.1508]
_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 0.0000 0.0000 0.5000 1.0
Tm Tm1 4 0.0000 0.0000 0.0000 1.0
Rh Rh2 4 0.2500 0.2500 0.2500 1.0
Pt Pt3 4 0.2500 0.2500 0.7500 1.0
]
|
11.251
|
0.061
|
0.4413
|
0.61
|
Mattergen
|
ErLuAgPd
|
data_[Er4Lu4Ag4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Lu 1.2700 1.7500 1.0010
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0356]
_cell_length_b [7.0356]
_cell_length_c [7.0356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErLuAgPd]
_chemical_formula_sum '[Er4 Lu4 Ag4 Pd4]'
_cell_volume [348.2605]
_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 4 0.0000 0.0000 0.5000 1.0
Lu Lu1 4 0.0000 0.0000 0.0000 1.0
Ag Ag2 4 0.2500 0.2500 0.7500 1.0
Pd Pd3 4 0.2500 0.2500 0.2500 1.0
]
|
10.614
|
0.021
|
0.4163
|
0.21
|
Mattergen
|
Sc2Co3Pd
|
data_[Sc4Co6Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8813]
_cell_length_b [4.8813]
_cell_length_c [8.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sc2Co3Pd]
_chemical_formula_sum '[Sc4 Co6 Pd2]'
_cell_volume [177.4809]
_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
[
Sc Sc0 4 0.3333 0.6667 0.5742 1.0
Co Co1 6 0.1722 0.3443 0.2500 1.0
Pd Pd2 2 0.0000 0.0000 0.0000 1.0
]
|
6.982
|
0.062
|
0.2739
|
0.62
|
Mattergen
|
Tb3Pr2DyBi6
|
data_[Tb6Pr4Dy2Bi12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Dy 1.2200 1.7500 1.1310
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7326]
_cell_length_b [4.5396]
_cell_length_c [9.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb3Pr2DyBi6]
_chemical_formula_sum '[Tb6 Pr4 Dy2 Bi12]'
_cell_volume [793.5492]
_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 4 0.1682 0.0000 0.8339 1.0
Tb Tb1 2 0.0000 0.5000 0.5000 1.0
Pr Pr2 4 0.1657 0.0000 0.3322 1.0
Dy Dy3 2 0.0000 0.5000 0.0000 1.0
Bi Bi4 4 0.0031 0.0000 0.7526 1.0
Bi Bi5 4 0.1647 0.5000 0.5886 1.0
Bi Bi6 4 0.1657 0.5000 0.0759 1.0
]
|
9.102
|
0.005
|
0.357
|
0.05
|
Mattergen
|
CsNa2SbSe4
|
data_[Cs2Na4Sb2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.7525]
_cell_length_b [7.7525]
_cell_length_c [9.3878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [CsNa2SbSe4]
_chemical_formula_sum '[Cs2 Na4 Sb2 Se8]'
_cell_volume [564.2212]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.5000 1.0
Na Na1 4 0.0000 0.5000 0.2500 1.0
Sb Sb2 2 0.0000 0.0000 0.0000 1.0
Se Se3 8 0.1888 0.1888 0.1526 1.0
]
|
3.629
|
0.0
|
0.1423
|
0.0
|
Mattergen
|
Er(Mn3As2)2
|
data_[Er1Mn6As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.2003]
_cell_length_b [7.2003]
_cell_length_c [3.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Er(Mn3As2)2]
_chemical_formula_sum '[Er1 Mn6 As4]'
_cell_volume [162.5781]
_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 1 0.3333 0.6667 0.0000 1.0
Mn Mn1 3 0.1284 0.2568 0.5000 1.0
Mn Mn2 3 0.3989 0.1994 0.0000 1.0
As As3 3 0.5162 0.0324 0.5000 1.0
As As4 1 0.0000 0.0000 0.0000 1.0
]
|
8.136
|
0.047
|
0.3191
|
0.47
|
Mattergen
|
Pr2DyY4Sc
|
data_[Pr2Dy1Y4Sc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0556]
_cell_length_b [5.0556]
_cell_length_c [10.0991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2DyY4Sc]
_chemical_formula_sum '[Pr2 Dy1 Y4 Sc1]'
_cell_volume [258.1292]
_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 0.0000 0.0000 0.0000 1.0
Pr Pr1 1 0.5000 0.5000 0.5000 1.0
Y Y2 4 0.0000 0.5000 0.2552 1.0
Dy Dy3 1 0.5000 0.5000 0.0000 1.0
Sc Sc4 1 0.0000 0.0000 0.5000 1.0
]
|
5.435
|
0.045
|
0.2132
|
0.45
|
Mattergen
|
Cs2Ho2PbO6
|
data_[Cs4Ho4Pb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0129]
_cell_length_b [10.4186]
_cell_length_c [7.3132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Ho2PbO6]
_chemical_formula_sum '[Cs4 Ho4 Pb2 O12]'
_cell_volume [441.4273]
_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 0.1663 0.0000 1.0
Ho Ho1 4 0.0000 0.3342 0.5000 1.0
Pb Pb2 2 0.0000 0.0000 0.5000 1.0
O O3 8 0.2150 0.1669 0.6589 1.0
O O4 4 0.2286 0.5000 0.6579 1.0
]
|
6.763
|
0.084
|
0.2653
|
0.84
|
Mattergen
|
Hg4PBr3
|
data_[Hg8P2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.4110]
_cell_length_b [7.5082]
_cell_length_c [7.6778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Hg4PBr3]
_chemical_formula_sum '[Hg8 P2 Br6]'
_cell_volume [657.7979]
_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
[
Hg Hg0 4 0.1563 0.7125 0.7734 1.0
Hg Hg1 2 0.0000 0.1144 0.8145 1.0
Hg Hg2 2 0.0000 0.8609 0.3901 1.0
P P3 2 0.0000 0.8269 0.9597 1.0
Br Br4 4 0.1701 0.3653 0.0847 1.0
Br Br5 2 0.0000 0.3742 0.6042 1.0
]
|
5.418
|
0.066
|
0.2125
|
0.66
|
Mattergen
|
Al(AgAu)2
|
data_[Al4Ag8Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6014]
_cell_length_b [14.7493]
_cell_length_c [5.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Al(AgAu)2]
_chemical_formula_sum '[Al4 Ag8 Au8]'
_cell_volume [359.3765]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.4271 0.4686 1.0
Ag Ag1 4 0.0000 0.0363 0.6916 1.0
Ag Ag2 4 0.0000 0.2327 0.6130 1.0
Au Au3 4 0.0000 0.1540 0.1206 1.0
Au Au4 4 0.0000 0.3850 0.9717 1.0
]
|
11.767
|
0.048
|
0.4616
|
0.48
|
Mattergen
|
Fe(CoSe2)2
|
data_[Fe2Co4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1987]
_cell_length_b [3.5511]
_cell_length_c [6.1994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe(CoSe2)2]
_chemical_formula_sum '[Fe2 Co4 Se8]'
_cell_volume [233.0136]
_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
[
Fe Fe0 2 0.0000 0.0000 0.0000 1.0
Co Co1 4 0.2390 0.5000 0.7206 1.0
Se Se2 4 0.1259 0.0000 0.4546 1.0
Se Se3 4 0.1376 0.5000 0.9757 1.0
]
|
6.977
|
0.04
|
0.2737
|
0.4
|
Mattergen
|
Ca3Ce2NdN6
|
data_[Ca6Ce4Nd2N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2190]
_cell_length_b [10.7793]
_cell_length_c [6.1307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Ce2NdN6]
_chemical_formula_sum '[Ca6 Ce4 Nd2 N12]'
_cell_volume [386.8406]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1675 0.5000 1.0
Ca Ca1 2 0.0000 0.5000 0.5000 1.0
Ce Ce2 4 0.0000 0.3334 0.0000 1.0
Nd Nd3 2 0.0000 0.0000 0.0000 1.0
N N4 8 0.2491 0.1735 0.2252 1.0
N N5 4 0.2293 0.5000 0.2279 1.0
]
|
5.398
|
0.055
|
0.2117
|
0.55
|
Mattergen
|
Ca2AlHg2
|
data_[Ca8Al4Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5256]
_cell_length_b [4.5485]
_cell_length_c [11.3314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2AlHg2]
_chemical_formula_sum '[Ca8 Al4 Hg8]'
_cell_volume [528.8985]
_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 0.0053 0.5000 0.3377 1.0
Ca Ca1 4 0.1871 0.5000 0.1063 1.0
Al Al2 4 0.2175 0.0000 0.3494 1.0
Hg Hg3 4 0.0235 0.0000 0.8779 1.0
Hg Hg4 4 0.1489 0.0000 0.5686 1.0
]
|
6.384
|
0.049
|
0.2504
|
0.49
|
Mattergen
|
KAsI6
|
data_[K1As1I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1607]
_cell_length_b [7.3779]
_cell_length_c [9.1361]
_cell_angle_alpha [111.9903]
_cell_angle_beta [91.7416]
_cell_angle_gamma [113.0435]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KAsI6]
_chemical_formula_sum '[K1 As1 I6]'
_cell_volume [402.8847]
_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 0.5000 0.5000 1.0
As As1 1 0.0000 0.0000 0.0000 1.0
I I2 2 0.1089 0.3704 0.9219 1.0
I I3 2 0.3136 0.2776 0.2926 1.0
I I4 2 0.3165 0.0316 0.8121 1.0
]
|
3.608
|
0.098
|
0.1415
|
0.98
|
Mattergen
|
Sm2CuPt
|
data_[Sm2Cu1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0050]
_cell_length_b [5.0050]
_cell_length_c [3.5838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm2CuPt]
_chemical_formula_sum '[Sm2 Cu1 Pt1]'
_cell_volume [89.7745]
_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 2 0.0000 0.5000 0.0000 1.0
Cu Cu1 1 0.5000 0.5000 0.5000 1.0
Pt Pt2 1 0.0000 0.0000 0.5000 1.0
]
|
10.346
|
0.077
|
0.4058
|
0.77
|
Mattergen
|
Sr2MnZn3Ge4
|
data_[Sr2Mn1Zn3Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4172]
_cell_length_b [4.4172]
_cell_length_c [10.6661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Sr2MnZn3Ge4]
_chemical_formula_sum '[Sr2 Mn1 Zn3 Ge4]'
_cell_volume [208.1097]
_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 2 0.0000 0.5000 0.7530 1.0
Mn Mn1 1 0.5000 0.5000 0.5000 1.0
Zn Zn2 2 0.0000 0.5000 0.1322 1.0
Zn Zn3 1 0.0000 0.0000 0.5000 1.0
Ge Ge4 2 0.0000 0.5000 0.3708 1.0
Ge Ge5 1 0.0000 0.0000 0.0000 1.0
Ge Ge6 1 0.5000 0.5000 0.0000 1.0
]
|
5.721
|
0.065
|
0.2244
|
0.65
|
Mattergen
|
V2O3
|
data_[V12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6198]
_cell_length_b [3.0818]
_cell_length_c [7.6215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2O3]
_chemical_formula_sum '[V12 O18]'
_cell_volume [316.0933]
_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
[
V V0 4 0.0334 0.0000 0.8155 1.0
V V1 4 0.1506 0.5000 0.4952 1.0
V V2 4 0.1854 0.5000 0.1323 1.0
O O3 4 0.0599 0.5000 0.6686 1.0
O O4 4 0.1133 0.0000 0.2915 1.0
O O5 4 0.1750 0.0000 0.9637 1.0
O O6 4 0.2256 0.0000 0.6294 1.0
O O7 2 0.0000 0.5000 0.0000 1.0
]
|
4.724
|
0.083
|
0.1853
|
0.83
|
Mattergen
|
Pr2SmCu2
|
data_[Pr8Sm4Cu8]
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
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0079]
_cell_length_b [4.6895]
_cell_length_c [10.5502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2SmCu2]
_chemical_formula_sum '[Pr8 Sm4 Cu8]'
_cell_volume [509.3484]
_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 0.0352 0.5000 0.6906 1.0
Pr Pr1 4 0.1818 0.5000 0.0885 1.0
Sm Sm2 4 0.1930 0.0000 0.3494 1.0
Cu Cu3 4 0.0492 0.0000 0.9174 1.0
Cu Cu4 4 0.1228 0.0000 0.5696 1.0
]
|
7.293
|
0.082
|
0.2861
|
0.82
|
Mattergen
|
SrMn(AgS2)2
|
data_[Sr2Mn2Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [6.7514]
_cell_length_b [6.9286]
_cell_length_c [7.5292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [SrMn(AgS2)2]
_chemical_formula_sum '[Sr2 Mn2 Ag4 S8]'
_cell_volume [352.1973]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1.0
Mn Mn1 2 0.0000 0.0000 0.5000 1.0
Ag Ag2 4 0.0000 0.5000 0.2792 1.0
S S3 8 0.1925 0.1959 0.6575 1.0
]
|
4.588
|
0.092
|
0.18
|
0.92
|
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