Database
stringclasses 1
value | Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
| Density (g/cm^3)
stringlengths 3
6
| energy_above_hull
stringclasses 101
values | norm_Density (g/cm^3)
stringlengths 3
6
| norm_energy_above_hull
stringclasses 101
values |
|---|---|---|---|---|---|---|
Mattergen
|
Y4Ho3ScS8
|
data_[Y12Ho9Sc3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7647]
_cell_length_b [7.7647]
_cell_length_c [19.0761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y4Ho3ScS8]
_chemical_formula_sum '[Y12 Ho9 Sc3 S24]'
_cell_volume [996.0223]
_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
[
Y Y0 9 0.0000 0.5000 0.5000 1.0
Y Y1 3 -0.0000 -0.0000 0.5000 1.0
Ho Ho2 9 0.0000 0.5000 0.0000 1.0
Sc Sc3 3 0.0000 0.0000 0.0000 1.0
S S4 18 0.0063 0.5031 0.7474 1.0
S S5 6 0.0000 0.0000 0.2511 1.0
]
|
5.761
|
0.011
|
0.226
|
0.11
|
Mattergen
|
MnInF3
|
data_[Mn1In1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3091]
_cell_length_b [4.3111]
_cell_length_c [4.3132]
_cell_angle_alpha [89.7999]
_cell_angle_beta [89.5255]
_cell_angle_gamma [89.9299]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnInF3]
_chemical_formula_sum '[Mn1 In1 F3]'
_cell_volume [80.1243]
_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
[
Mn Mn0 1 0.4875 0.4985 0.4949 1.0
In In1 1 0.9960 0.9965 0.9906 1.0
F F2 1 0.4828 0.9993 0.4993 1.0
F F3 1 0.4871 0.5002 0.9966 1.0
F F4 1 0.9866 0.5056 0.5086 1.0
]
|
4.699
|
0.041
|
0.1843
|
0.41
|
Mattergen
|
K4HgSb2
|
data_[K12Hg3Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0742]
_cell_length_b [6.0742]
_cell_length_c [30.0744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4HgSb2]
_chemical_formula_sum '[K12 Hg3 Sb6]'
_cell_volume [960.9551]
_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 6 0.0000 0.0000 0.2082 1.0
K K1 6 0.0000 0.0000 0.3882 1.0
Hg Hg2 3 0.0000 0.0000 0.0000 1.0
Sb Sb3 6 0.0000 0.0000 0.0899 1.0
]
|
3.113
|
0.0
|
0.1221
|
0.0
|
Mattergen
|
Nd2Tm(AgTe2)3
|
data_[Nd4Tm2Ag6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7199]
_cell_length_b [4.4504]
_cell_length_c [8.6127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Tm(AgTe2)3]
_chemical_formula_sum '[Nd4 Tm2 Ag6 Te12]'
_cell_volume [736.0327]
_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 0.1708 0.0000 0.3074 1.0
Tm Tm1 2 0.0000 0.5000 0.0000 1.0
Ag Ag2 4 0.2062 0.0000 0.7703 1.0
Ag Ag3 2 0.0000 0.5000 0.5000 1.0
Te Te4 4 0.0071 0.0000 0.2506 1.0
Te Te5 4 0.1587 0.5000 0.0396 1.0
Te Te6 4 0.1598 0.5000 0.5721 1.0
]
|
6.979
|
0.079
|
0.2738
|
0.79
|
Mattergen
|
HoTm3Ni
|
data_[Ho4Tm12Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8336]
_cell_length_b [7.0741]
_cell_length_c [9.8218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoTm3Ni]
_chemical_formula_sum '[Ho4 Tm12 Ni4]'
_cell_volume [520.4777]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.3139 0.0403 0.7412 1.0
Tm Tm1 4 0.0862 0.1307 0.3947 1.0
Tm Tm2 4 0.2188 0.5096 0.6222 1.0
Tm Tm3 4 0.4339 0.7083 0.9739 1.0
Ni Ni4 4 0.0633 0.7393 0.3916 1.0
]
|
9.321
|
0.096
|
0.3656
|
0.96
|
Mattergen
|
V2CrNi6
|
data_[V4Cr2Ni12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1217]
_cell_length_b [3.5242]
_cell_length_c [7.6214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2CrNi6]
_chemical_formula_sum '[V4 Cr2 Ni12]'
_cell_volume [205.1406]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1681 0.5000 0.7259 1.0
Cr Cr1 2 0.0000 0.0000 0.5000 1.0
Ni Ni2 4 0.0013 0.0000 0.1695 1.0
Ni Ni3 4 0.1655 0.5000 0.0555 1.0
Ni Ni4 4 0.1663 0.5000 0.3924 1.0
]
|
8.192
|
0.087
|
0.3213
|
0.87
|
Mattergen
|
Tb3(ErRh)4
|
data_[Tb6Er8Rh8]
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
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7477]
_cell_length_b [8.8034]
_cell_length_c [15.8035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tb3(ErRh)4]
_chemical_formula_sum '[Tb6 Er8 Rh8]'
_cell_volume [521.4010]
_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 0.0000 0.1035 1.0
Tb Tb1 2 0.0000 0.5000 0.0000 1.0
Er Er2 8 0.0000 0.1875 0.3342 1.0
Rh Rh3 4 0.0000 0.2877 0.5000 1.0
Rh Rh4 4 0.0000 0.5000 0.2486 1.0
]
|
9.92
|
0.078
|
0.3891
|
0.78
|
Mattergen
|
BaMgCu
|
data_[Ba2Mg2Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.4571]
_cell_length_b [4.4571]
_cell_length_c [8.8349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaMgCu]
_chemical_formula_sum '[Ba2 Mg2 Cu2]'
_cell_volume [175.5134]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.8262 1.0
Mg Mg1 2 0.0000 0.0000 0.5000 1.0
Cu Cu2 2 0.0000 0.5000 0.3206 1.0
]
|
4.261
|
0.082
|
0.1671
|
0.82
|
Mattergen
|
HoTmZnOs
|
data_[Ho4Tm4Zn4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Zn 1.6500 1.3500 0.8800
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8768]
_cell_length_b [6.8768]
_cell_length_c [6.8768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoTmZnOs]
_chemical_formula_sum '[Ho4 Tm4 Zn4 Os4]'
_cell_volume [325.2009]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.2500 0.2500 0.2500 1.0
Tm Tm1 4 0.2500 0.2500 0.7500 1.0
Zn Zn2 4 0.0000 0.0000 0.0000 1.0
Os Os3 4 0.0000 0.0000 0.5000 1.0
]
|
12.04
|
0.034
|
0.4723
|
0.34
|
Mattergen
|
Dy2TmAl
|
data_[Dy8Tm4Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.3101]
_cell_length_b [6.7730]
_cell_length_c [11.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Dy2TmAl]
_chemical_formula_sum '[Dy8 Tm4 Al4]'
_cell_volume [423.0509]
_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 0.2387 0.4134 1.0
Dy Dy1 2 0.0000 0.0000 0.1746 1.0
Dy Dy2 2 0.5000 0.0000 0.8255 1.0
Tm Tm3 4 0.5000 0.2389 0.5868 1.0
Al Al4 2 0.0000 0.0000 0.6655 1.0
Al Al5 2 0.5000 0.0000 0.3338 1.0
]
|
8.179
|
0.023
|
0.3208
|
0.23
|
Mattergen
|
NaAgO
|
data_[Na2Ag2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [5.7074]
_cell_length_b [3.3687]
_cell_length_c [5.1497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [NaAgO]
_chemical_formula_sum '[Na2 Ag2 O2]'
_cell_volume [99.0112]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1.0
Ag Ag1 2 0.0000 0.5000 0.5000 1.0
O O2 2 0.2500 0.5000 0.1957 1.0
]
|
4.926
|
0.085
|
0.1932
|
0.85
|
Mattergen
|
LiLuMg2
|
data_[Li1Lu1Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Lu 1.2700 1.7500 1.0010
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4842]
_cell_length_b [3.4842]
_cell_length_c [7.6876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiLuMg2]
_chemical_formula_sum '[Li1 Lu1 Mg2]'
_cell_volume [93.3250]
_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 0.0000 1.0
Lu Lu1 1 0.5000 0.5000 0.5000 1.0
Mg Mg2 2 0.0000 0.0000 0.2182 1.0
]
|
4.102
|
0.057
|
0.1609
|
0.57
|
Mattergen
|
Cd2BiIrO8
|
data_[Cd4Bi2Ir2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.9826]
_cell_length_b [7.2627]
_cell_length_c [6.6520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Cd2BiIrO8]
_chemical_formula_sum '[Cd4 Bi2 Ir2 O16]'
_cell_volume [337.3389]
_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
[
Cd Cd0 4 0.0000 0.5000 0.2454 1.0
Bi Bi1 2 0.0000 0.0000 0.5000 1.0
Ir Ir2 2 0.0000 0.0000 0.0000 1.0
O O3 8 0.0000 0.1776 0.2213 1.0
O O4 4 0.2015 0.5000 0.5000 1.0
O O5 4 0.2354 0.5000 0.0000 1.0
]
|
7.423
|
0.0
|
0.2912
|
0.0
|
Mattergen
|
Ca3Sn2(GeAu2)2
|
data_[Ca3Sn2Ge2Au4]
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
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7078]
_cell_length_b [4.7078]
_cell_length_c [13.4473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Sn2(GeAu2)2]
_chemical_formula_sum '[Ca3 Sn2 Ge2 Au4]'
_cell_volume [258.1048]
_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 0.0000 0.2618 1.0
Ca Ca1 1 0.0000 0.0000 0.0000 1.0
Sn Sn2 2 0.3333 0.6667 0.4290 1.0
Ge Ge3 2 0.3333 0.6667 0.8480 1.0
Au Au4 2 0.3333 0.6667 0.1316 1.0
Au Au5 2 0.3333 0.6667 0.6395 1.0
]
|
8.304
|
0.04
|
0.3257
|
0.4
|
Mattergen
|
Rb2TlHg
|
data_[Rb4Tl2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.9948]
_cell_length_b [7.2489]
_cell_length_c [5.0635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Rb2TlHg]
_chemical_formula_sum '[Rb4 Tl2 Hg2]'
_cell_volume [408.6118]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1923 0.3230 0.1929 1.0
Tl Tl1 2 0.0000 0.8215 0.0000 1.0
Hg Hg2 2 0.0000 0.0325 0.5000 1.0
]
|
4.681
|
0.074
|
0.1836
|
0.74
|
Mattergen
|
HfNiPbSe3
|
data_[Hf2Ni2Pb2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ni 1.9100 1.3500 0.7400
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8873]
_cell_length_b [3.8360]
_cell_length_c [9.8623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfNiPbSe3]
_chemical_formula_sum '[Hf2 Ni2 Pb2 Se6]'
_cell_volume [283.3220]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.3157 0.7500 0.8401 1.0
Ni Ni1 2 0.0642 0.2500 0.6218 1.0
Pb Pb2 2 0.1927 0.2500 0.3232 1.0
Se Se3 2 0.0905 0.2500 0.8706 1.0
Se Se4 2 0.2407 0.7500 0.5640 1.0
Se Se5 2 0.4337 0.7500 0.1371 1.0
]
|
7.986
|
0.08
|
0.3133
|
0.8
|
Mattergen
|
CaYAl
|
data_[Ca4Y4Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3980]
_cell_length_b [3.5871]
_cell_length_c [12.9298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaYAl]
_chemical_formula_sum '[Ca4 Y4 Al4]'
_cell_volume [343.1217]
_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 0.1314 0.7500 0.3958 1.0
Y Y1 4 0.1162 0.7500 0.1156 1.0
Al Al2 4 0.1284 0.7500 0.7441 1.0
]
|
3.019
|
0.098
|
0.1184
|
0.98
|
Mattergen
|
CeSmSiRh
|
data_[Ce2Sm2Si2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.0723]
_cell_length_b [4.1252]
_cell_length_c [10.9263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CeSmSiRh]
_chemical_formula_sum '[Ce2 Sm2 Si2 Rh2]'
_cell_volume [183.5472]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.5000 0.0000 0.1368 1.0
Sm Sm1 2 0.0000 0.0000 0.8561 1.0
Si Si2 2 0.5000 0.0000 0.4285 1.0
Rh Rh3 2 0.0000 0.0000 0.5785 1.0
]
|
7.626
|
0.012
|
0.2991
|
0.12
|
Mattergen
|
Rb3Y(ErS3)2
|
data_[Rb6Y2Er4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0287]
_cell_length_b [12.1740]
_cell_length_c [8.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Y(ErS3)2]
_chemical_formula_sum '[Rb6 Y2 Er4 S12]'
_cell_volume [657.3578]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1664 0.5000 1.0
Rb Rb1 2 0.0000 0.5000 0.5000 1.0
Y Y2 2 0.0000 0.0000 0.0000 1.0
Er Er3 4 0.0000 0.3333 0.0000 1.0
S S4 8 0.2316 0.1679 0.1910 1.0
S S5 4 0.2278 0.5000 0.1910 1.0
]
|
4.407
|
0.0
|
0.1729
|
0.0
|
Mattergen
|
RbZrFeS3
|
data_[Rb4Zr4Fe4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7504]
_cell_length_b [15.1586]
_cell_length_c [9.8181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbZrFeS3]
_chemical_formula_sum '[Rb4 Zr4 Fe4 S12]'
_cell_volume [558.1723]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2567 0.2500 1.0
Zr Zr1 4 0.0000 0.0000 0.0000 1.0
Fe Fe2 4 0.0000 0.4706 0.7500 1.0
S S3 8 0.0000 0.3856 0.5584 1.0
S S4 4 0.0000 0.0627 0.7500 1.0
]
|
3.912
|
0.0
|
0.1534
|
0.0
|
Mattergen
|
K2NiHgN
|
data_[K2Ni1Hg1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.0026]
_cell_length_b [6.0026]
_cell_length_c [3.5162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2NiHgN]
_chemical_formula_sum '[K2 Ni1 Hg1 N1]'
_cell_volume [126.6905]
_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
[
K K0 2 0.0000 0.5000 0.0000 1.0
Ni Ni1 1 0.0000 0.0000 0.5000 1.0
Hg Hg2 1 0.5000 0.5000 0.5000 1.0
N N3 1 0.0000 0.0000 0.0000 1.0
]
|
4.607
|
0.086
|
0.1807
|
0.86
|
Mattergen
|
Pd4Pb5
|
data_[Pd8Pb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.4062]
_cell_length_b [9.6532]
_cell_length_c [12.4560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pd4Pb5]
_chemical_formula_sum '[Pd8 Pb10]'
_cell_volume [409.5672]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 8 0.0000 0.2045 0.1612 1.0
Pb Pb1 4 0.0000 0.1667 0.5000 1.0
Pb Pb2 4 0.0000 0.5000 0.2296 1.0
Pb Pb3 2 0.0000 0.5000 0.5000 1.0
]
|
11.852
|
0.088
|
0.4649
|
0.88
|
Mattergen
|
VCuRhS4
|
data_[V4Cu4Rh4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.6910]
_cell_length_b [7.2052]
_cell_length_c [9.9091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [VCuRhS4]
_chemical_formula_sum '[V4 Cu4 Rh4 S16]'
_cell_volume [477.7181]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2500 0.2500 0.2500 1.0
Cu Cu1 4 0.0000 0.2500 0.6324 1.0
Rh Rh2 4 0.0000 0.0000 0.0000 1.0
S S3 8 0.0000 0.0126 0.2421 1.0
S S4 8 0.2355 0.2500 0.0091 1.0
]
|
4.806
|
0.036
|
0.1885
|
0.36
|
Mattergen
|
Nd6Te2Rh
|
data_[Nd6Te2Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.7040]
_cell_length_b [8.7040]
_cell_length_c [4.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Nd6Te2Rh]
_chemical_formula_sum '[Nd6 Te2 Rh1]'
_cell_volume [263.7092]
_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
[
Nd Nd0 3 0.0000 0.4102 0.5000 1.0
Nd Nd1 3 0.0000 0.7579 0.0000 1.0
Te Te2 2 0.3333 0.6667 0.0000 1.0
Rh Rh3 1 0.0000 0.0000 0.5000 1.0
]
|
7.705
|
0.09
|
0.3022
|
0.9
|
Mattergen
|
YSc3
|
data_[Y3Sc9]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3589]
_cell_length_b [3.3589]
_cell_length_c [32.5237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YSc3]
_chemical_formula_sum '[Y3 Sc9]'
_cell_volume [317.7826]
_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
[
Y Y0 3 -0.0000 -0.0000 0.5000 1.0
Sc Sc1 6 0.0000 0.0000 0.2532 1.0
Sc Sc2 3 0.0000 0.0000 0.0000 1.0
]
|
3.508
|
0.068
|
0.1376
|
0.68
|
Mattergen
|
RbInCl2
|
data_[Rb3In3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5623]
_cell_length_b [4.5623]
_cell_length_c [23.8856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [RbInCl2]
_chemical_formula_sum '[Rb3 In3 Cl6]'
_cell_volume [430.5567]
_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 0.5009 1.0
In In1 3 0.0000 0.0000 0.3325 1.0
Cl Cl2 3 0.0000 0.0000 0.7473 1.0
Cl Cl3 3 0.0000 0.0000 0.9193 1.0
]
|
3.138
|
0.047
|
0.1231
|
0.47
|
Mattergen
|
KRbNa2O2
|
data_[K1Rb1Na2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0123]
_cell_length_b [4.0123]
_cell_length_c [8.1762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [KRbNa2O2]
_chemical_formula_sum '[K1 Rb1 Na2 O2]'
_cell_volume [113.9914]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1.0
K K1 1 0.0000 0.0000 0.5000 1.0
Na Na2 2 0.3333 0.6667 0.2676 1.0
O O3 2 0.3333 0.6667 0.7358 1.0
]
|
2.951
|
0.064
|
0.1158
|
0.64
|
Mattergen
|
Sr2NdInTe5
|
data_[Sr8Nd4In4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5161]
_cell_length_b [20.2483]
_cell_length_c [13.9956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2NdInTe5]
_chemical_formula_sum '[Sr8 Nd4 In4 Te20]'
_cell_volume [1279.8088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1178 0.6799 1.0
Sr Sr1 4 0.0000 0.1274 0.3193 1.0
Nd Nd2 4 0.0000 0.2095 0.0202 1.0
In In3 4 0.0000 0.4437 0.4412 1.0
Te Te4 4 0.0000 0.0471 0.0639 1.0
Te Te5 4 0.0000 0.2903 0.6756 1.0
Te Te6 4 0.0000 0.3121 0.3567 1.0
Te Te7 4 0.0000 0.3619 0.0026 1.0
Te Te8 4 0.0000 0.4959 0.7645 1.0
]
|
5.565
|
0.029
|
0.2183
|
0.29
|
Mattergen
|
KLiScI5
|
data_[K4Li4Sc4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7314]
_cell_length_b [13.4434]
_cell_length_c [11.0022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLiScI5]
_chemical_formula_sum '[K4 Li4 Sc4 I20]'
_cell_volume [1331.4397]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3545 0.7500 1.0
Li Li1 4 0.0000 0.3086 0.2500 1.0
Sc Sc2 4 0.0000 0.0000 0.0000 1.0
I I3 8 0.1146 0.1927 0.1069 1.0
I I4 8 0.1978 0.4329 0.4402 1.0
I I5 4 0.0000 0.0785 0.7500 1.0
]
|
3.619
|
0.041
|
0.142
|
0.41
|
Mattergen
|
Y(ErTe2)3
|
data_[Y6Er18Te36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.7651]
_cell_length_b [12.7651]
_cell_length_c [15.4250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y(ErTe2)3]
_chemical_formula_sum '[Y6 Er18 Te36]'
_cell_volume [2176.7196]
_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
[
Y Y0 3 0.0000 0.0000 0.0000 1.0
Y Y1 3 0.0000 0.0000 0.5000 1.0
Er Er2 18 0.0569 0.7821 0.7001 1.0
Te Te3 18 0.0156 0.8051 0.8933 1.0
Te Te4 18 0.0338 0.8368 0.3744 1.0
]
|
6.208
|
0.089
|
0.2435
|
0.89
|
Mattergen
|
Tm(SiIr)2
|
data_[Tm2Si4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1047]
_cell_length_b [4.1047]
_cell_length_c [9.8695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Tm(SiIr)2]
_chemical_formula_sum '[Tm2 Si4 Ir4]'
_cell_volume [166.2859]
_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
[
Tm Tm0 2 0.0000 0.5000 0.7460 1.0
Si Si1 2 0.0000 0.0000 0.5000 1.0
Si Si2 2 0.0000 0.5000 0.1314 1.0
Ir Ir3 2 0.0000 0.0000 0.0000 1.0
Ir Ir4 2 0.0000 0.5000 0.3702 1.0
]
|
12.174
|
0.029
|
0.4775
|
0.29
|
Mattergen
|
LiTl5Hg4
|
data_[Li2Tl10Hg8]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4507]
_cell_length_b [3.5393]
_cell_length_c [10.1754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTl5Hg4]
_chemical_formula_sum '[Li2 Tl10 Hg8]'
_cell_volume [571.0367]
_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 0.5000 0.0000 1.0
Tl Tl1 4 0.1869 0.0000 0.5890 1.0
Tl Tl2 4 0.2086 0.0000 0.1110 1.0
Tl Tl3 2 0.0000 0.5000 0.5000 1.0
Hg Hg4 4 0.0780 0.0000 0.8205 1.0
Hg Hg5 4 0.0997 0.5000 0.2773 1.0
]
|
10.65
|
0.032
|
0.4177
|
0.32
|
Mattergen
|
CaGa2Au
|
data_[Ca4Ga8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5420]
_cell_length_b [10.5511]
_cell_length_c [6.8099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaGa2Au]
_chemical_formula_sum '[Ca4 Ga8 Au4]'
_cell_volume [326.3483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0878 0.7500 1.0
Ga Ga1 8 0.0000 0.3747 0.5550 1.0
Au Au2 4 0.0000 0.2027 0.2500 1.0
]
|
7.663
|
0.0
|
0.3006
|
0.0
|
Mattergen
|
Tb3Pr(Y3Ho)2
|
data_[Tb6Pr2Y12Ho4]
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
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2019]
_cell_length_b [10.7245]
_cell_length_c [11.8704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb3Pr(Y3Ho)2]
_chemical_formula_sum '[Tb6 Pr2 Y12 Ho4]'
_cell_volume [777.5938]
_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 0.1670 0.5000 1.0
Tb Tb1 2 0.0000 0.5000 0.5000 1.0
Pr Pr2 2 0.0000 0.0000 0.0000 1.0
Y Y3 8 0.2488 0.3329 0.7490 1.0
Y Y4 4 0.2498 0.5000 0.2508 1.0
Ho Ho5 4 0.0000 0.3333 0.0000 1.0
]
|
6.325
|
0.023
|
0.2481
|
0.23
|
Mattergen
|
YbSbRh
|
data_[Yb2Sb2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.6539]
_cell_length_b [4.6539]
_cell_length_c [6.8096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [YbSbRh]
_chemical_formula_sum '[Yb2 Sb2 Rh2]'
_cell_volume [127.7277]
_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
[
Yb Yb0 2 0.0000 0.0000 0.4890 1.0
Sb Sb1 2 0.3333 0.6667 0.2210 1.0
Rh Rh2 2 0.3333 0.6667 0.7900 1.0
]
|
10.341
|
0.08
|
0.4056
|
0.8
|
Mattergen
|
Pr5DyIn6
|
data_[Pr10Dy2In12]
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
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5292]
_cell_length_b [7.6952]
_cell_length_c [16.5608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr5DyIn6]
_chemical_formula_sum '[Pr10 Dy2 In12]'
_cell_volume [704.6330]
_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 0.3360 1.0
Pr Pr1 4 0.0000 0.5000 0.3282 1.0
Pr Pr2 2 0.0000 0.5000 0.0000 1.0
Dy Dy3 2 0.0000 0.0000 0.0000 1.0
In In4 8 0.0000 0.2422 0.8370 1.0
In In5 4 0.0000 0.2651 0.5000 1.0
]
|
7.333
|
0.006
|
0.2876
|
0.06
|
Mattergen
|
Tb2PrNd2
|
data_[Tb4Pr2Nd4]
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
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.5226]
_cell_length_b [9.5226]
_cell_length_c [3.8338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Tb2PrNd2]
_chemical_formula_sum '[Tb4 Pr2 Nd4]'
_cell_volume [347.6496]
_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 0.1691 0.3309 0.5000 1.0
Pr Pr1 2 0.0000 0.0000 0.0000 1.0
Nd Nd2 4 0.1283 0.6283 0.0000 1.0
]
|
7.138
|
0.094
|
0.28
|
0.94
|
Mattergen
|
Ce2Al2Si4Os
|
data_[Ce4Al4Si8Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.1001]
_cell_length_b [6.1001]
_cell_length_c [8.6107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ce2Al2Si4Os]
_chemical_formula_sum '[Ce4 Al4 Si8 Os2]'
_cell_volume [320.4189]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.5000 0.2500 1.0
Al Al1 4 0.0000 0.0000 0.2902 1.0
Si Si2 8 0.2168 0.2168 0.5000 1.0
Os Os3 2 0.0000 0.0000 0.0000 1.0
]
|
6.6
|
0.049
|
0.2589
|
0.49
|
Mattergen
|
RbScGeCl6
|
data_[Rb1Sc1Ge1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.8203]
_cell_length_b [6.8203]
_cell_length_c [7.2633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [RbScGeCl6]
_chemical_formula_sum '[Rb1 Sc1 Ge1 Cl6]'
_cell_volume [292.5960]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.6667 0.3333 0.0000 1.0
Sc Sc1 1 0.3333 0.6667 0.5000 1.0
Ge Ge2 1 0.0000 0.0000 0.5000 1.0
Cl Cl3 6 0.0499 0.3520 0.7008 1.0
]
|
2.36
|
0.012
|
0.0926
|
0.12
|
Mattergen
|
TlCd2In4Pb
|
data_[Tl1Cd2In4Pb1]
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
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.1107]
_cell_length_b [5.3695]
_cell_length_c [6.8959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TlCd2In4Pb]
_chemical_formula_sum '[Tl1 Cd2 In4 Pb1]'
_cell_volume [224.0987]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.5000 0.5000 0.0000 1.0
Cd Cd1 1 0.0000 0.0000 0.0000 1.0
Cd Cd2 1 0.5000 0.5000 0.5000 1.0
In In3 2 0.0109 0.5000 0.2400 1.0
In In4 2 0.4908 0.0000 0.2571 1.0
Pb Pb5 1 0.0000 0.0000 0.5000 1.0
]
|
8.119
|
0.09
|
0.3185
|
0.9
|
Mattergen
|
Pr(CuSi)2
|
data_[Pr2Cu4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0912]
_cell_length_b [4.0912]
_cell_length_c [9.9872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pr(CuSi)2]
_chemical_formula_sum '[Pr2 Cu4 Si4]'
_cell_volume [167.1625]
_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 0.0000 0.0000 1.0
Si Si1 4 0.0000 0.0000 0.3787 1.0
Cu Cu2 4 0.0000 0.5000 0.2500 1.0
]
|
6.44
|
0.0
|
0.2526
|
0.0
|
Mattergen
|
LaNiGeN
|
data_[La2Ni2Ge2N2]
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
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8867]
_cell_length_b [3.8867]
_cell_length_c [8.7618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaNiGeN]
_chemical_formula_sum '[La2 Ni2 Ge2 N2]'
_cell_volume [132.3594]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.8475 1.0
Ni Ni1 2 0.0000 0.0000 0.5000 1.0
Ge Ge2 2 0.0000 0.5000 0.3466 1.0
N N3 2 0.0000 0.5000 0.1244 1.0
]
|
7.132
|
0.0
|
0.2798
|
0.0
|
Mattergen
|
Sm4PPbSe2
|
data_[Sm4P1Pb1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3658]
_cell_length_b [4.2449]
_cell_length_c [7.4108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sm4PPbSe2]
_chemical_formula_sum '[Sm4 P1 Pb1 Se2]'
_cell_volume [218.5799]
_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 0.2394 0.5000 0.2339 1.0
Sm Sm1 2 0.2511 0.0000 0.7641 1.0
P P2 1 0.0000 0.0000 0.0000 1.0
Pb Pb3 1 0.0000 0.5000 0.5000 1.0
Se Se4 1 0.5000 0.0000 0.5000 1.0
Se Se5 1 0.5000 0.5000 0.0000 1.0
]
|
7.578
|
0.061
|
0.2972
|
0.61
|
Mattergen
|
DyCuSn
|
data_[Dy1Cu1Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.5217]
_cell_length_b [4.5217]
_cell_length_c [3.6228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [DyCuSn]
_chemical_formula_sum '[Dy1 Cu1 Sn1]'
_cell_volume [64.1488]
_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
[
Dy Dy0 1 0.3333 0.6667 0.0000 1.0
Cu Cu1 1 0.6667 0.3333 0.5000 1.0
Sn Sn2 1 0.0000 0.0000 0.5000 1.0
]
|
8.924
|
0.082
|
0.35
|
0.82
|
Mattergen
|
ScHg3
|
data_[Sc2Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2836]
_cell_length_b [4.7276]
_cell_length_c [9.0384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScHg3]
_chemical_formula_sum '[Sc2 Hg6]'
_cell_volume [183.0350]
_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 2 0.0000 0.5000 0.0000 1.0
Hg Hg1 4 0.0000 0.0000 0.2495 1.0
Hg Hg2 2 0.0000 0.5000 0.5000 1.0
]
|
11.735
|
0.066
|
0.4603
|
0.66
|
Mattergen
|
RbGaSnPt
|
data_[Rb3Ga3Sn3Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4708]
_cell_length_b [4.4708]
_cell_length_c [20.3538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [RbGaSnPt]
_chemical_formula_sum '[Rb3 Ga3 Sn3 Pt3]'
_cell_volume [352.3352]
_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 0.3145 1.0
Ga Ga1 3 0.0000 0.0000 0.5226 1.0
Sn Sn2 3 0.0000 0.0000 0.1186 1.0
Pt Pt3 3 0.0000 0.0000 0.8346 1.0
]
|
6.631
|
0.091
|
0.2601
|
0.91
|
Mattergen
|
NdTm2HgC
|
data_[Nd1Tm2Hg1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8121]
_cell_length_b [4.8121]
_cell_length_c [5.1590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdTm2HgC]
_chemical_formula_sum '[Nd1 Tm2 Hg1 C1]'
_cell_volume [119.4646]
_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
[
Nd Nd0 1 0.0000 0.0000 0.5000 1.0
Tm Tm1 2 0.0000 0.5000 0.0000 1.0
Hg Hg2 1 0.5000 0.5000 0.5000 1.0
C C3 1 0.0000 0.0000 0.0000 1.0
]
|
9.656
|
0.057
|
0.3788
|
0.57
|
Mattergen
|
ScSiRh2
|
data_[Sc4Si4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1128]
_cell_length_b [10.8201]
_cell_length_c [7.2423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScSiRh2]
_chemical_formula_sum '[Sc4 Si4 Rh8]'
_cell_volume [243.9292]
_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 0.0000 0.0291 0.7500 1.0
Si Si1 4 0.0000 0.2446 0.2500 1.0
Rh Rh2 8 0.0000 0.3629 0.5439 1.0
]
|
7.593
|
0.0
|
0.2978
|
0.0
|
Mattergen
|
TmMgCdIn
|
data_[Tm4Mg4Cd4In4]
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
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2482]
_cell_length_b [7.2482]
_cell_length_c [7.2482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TmMgCdIn]
_chemical_formula_sum '[Tm4 Mg4 Cd4 In4]'
_cell_volume [380.7962]
_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 0.0000 0.0000 0.5000 1.0
Mg Mg1 4 0.0000 0.0000 0.0000 1.0
Cd Cd2 4 0.2500 0.2500 0.2500 1.0
In In3 4 0.2500 0.2500 0.7500 1.0
]
|
7.334
|
0.046
|
0.2877
|
0.46
|
Mattergen
|
Tm8NiAu2
|
data_[Tm16Ni2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ni 1.9100 1.3500 0.7400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1549]
_cell_length_b [5.0489]
_cell_length_c [6.6656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm8NiAu2]
_chemical_formula_sum '[Tm16 Ni2 Au4]'
_cell_volume [555.1719]
_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
[
Tm Tm0 4 0.0285 0.0000 0.7863 1.0
Tm Tm1 4 0.0895 0.5000 0.4361 1.0
Tm Tm2 4 0.1587 0.5000 0.9667 1.0
Tm Tm3 4 0.2033 0.0000 0.3137 1.0
Ni Ni4 2 0.0000 0.5000 0.0000 1.0
Au Au5 4 0.1878 0.0000 0.7255 1.0
]
|
10.792
|
0.062
|
0.4233
|
0.62
|
Mattergen
|
Na3(MgTl)4
|
data_[Na6Mg8Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7085]
_cell_length_b [8.4959]
_cell_length_c [15.5072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na3(MgTl)4]
_chemical_formula_sum '[Na6 Mg8 Tl8]'
_cell_volume [620.3359]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.1203 1.0
Na Na1 2 0.0000 0.5000 0.0000 1.0
Mg Mg2 8 0.0000 0.1925 0.3221 1.0
Tl Tl3 4 0.0000 0.3051 0.5000 1.0
Tl Tl4 4 0.0000 0.5000 0.2248 1.0
]
|
5.267
|
0.095
|
0.2066
|
0.95
|
Mattergen
|
Zn2Pd6Pt
|
data_[Zn4Pd12Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.2426]
_cell_length_b [8.2426]
_cell_length_c [4.0201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Zn2Pd6Pt]
_chemical_formula_sum '[Zn4 Pd12 Pt2]'
_cell_volume [273.1304]
_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 0.1679 0.1679 0.0000 1.0
Pd Pd1 8 0.0004 0.6681 0.5000 1.0
Pd Pd2 4 0.1635 0.8365 0.0000 1.0
Pt Pt3 2 0.0000 0.0000 0.5000 1.0
]
|
11.727
|
0.008
|
0.46
|
0.08
|
Mattergen
|
MgTl2In
|
data_[Mg2Tl4In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.7255]
_cell_length_b [4.7255]
_cell_length_c [9.9097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [MgTl2In]
_chemical_formula_sum '[Mg2 Tl4 In2]'
_cell_volume [221.2850]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1.0
Tl Tl1 2 0.0000 0.0000 0.5000 1.0
Tl Tl2 2 0.0000 0.5000 0.7756 1.0
In In3 2 0.0000 0.5000 0.2221 1.0
]
|
8.223
|
0.051
|
0.3225
|
0.51
|
Mattergen
|
LuCuRh2
|
data_[Lu4Cu4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3057]
_cell_length_b [6.3057]
_cell_length_c [6.3057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LuCuRh2]
_chemical_formula_sum '[Lu4 Cu4 Rh8]'
_cell_volume [250.7293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.0000 0.0000 0.0000 1.0
Cu Cu1 4 0.0000 0.0000 0.5000 1.0
Rh Rh2 8 0.2500 0.2500 0.2500 1.0
]
|
11.771
|
0.094
|
0.4617
|
0.94
|
Mattergen
|
Sn6SeS5
|
data_[Sn12Se2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1896]
_cell_length_b [12.4817]
_cell_length_c [7.1989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn6SeS5]
_chemical_formula_sum '[Sn12 Se2 S10]'
_cell_volume [608.9636]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.2458 0.3301 0.7483 1.0
Sn Sn1 4 0.2460 0.5000 0.2569 1.0
Se Se2 2 0.0000 0.0000 0.0000 1.0
S S3 4 0.0000 0.1629 0.5000 1.0
S S4 4 0.0000 0.3311 0.0000 1.0
S S5 2 0.0000 0.5000 0.5000 1.0
]
|
5.189
|
0.078
|
0.2035
|
0.78
|
Mattergen
|
CeNd3(ScSe3)2
|
data_[Ce2Nd6Sc4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0937]
_cell_length_b [12.2802]
_cell_length_c [7.1425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeNd3(ScSe3)2]
_chemical_formula_sum '[Ce2 Nd6 Sc4 Se12]'
_cell_volume [586.2462]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1.0
Nd Nd1 4 0.0000 0.1613 0.5000 1.0
Nd Nd2 2 0.0000 0.5000 0.5000 1.0
Sc Sc3 4 0.0000 0.3316 0.0000 1.0
Se Se4 8 0.2493 0.3262 0.7682 1.0
Se Se5 4 0.2270 0.5000 0.2246 1.0
]
|
6.438
|
0.025
|
0.2525
|
0.25
|
Mattergen
|
TlSb2F7
|
data_[Tl2Sb4F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.0818]
_cell_length_b [12.3145]
_cell_length_c [4.3264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TlSb2F7]
_chemical_formula_sum '[Tl2 Sb4 F14]'
_cell_volume [377.2985]
_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 0.0000 1.0
Sb Sb1 4 0.0000 0.3282 0.5000 1.0
F F2 8 0.2090 0.1331 0.5000 1.0
F F3 4 0.0000 0.3560 0.0000 1.0
F F4 2 0.0000 0.5000 0.5000 1.0
]
|
5.113
|
0.062
|
0.2006
|
0.62
|
Mattergen
|
K2Sr2Hg15
|
data_[K6Sr6Hg45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.4254]
_cell_length_b [10.4254]
_cell_length_c [18.7059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Sr2Hg15]
_chemical_formula_sum '[K6 Sr6 Hg45]'
_cell_volume [1760.7360]
_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 6 0.0000 0.0000 0.3398 1.0
Sr Sr1 6 0.0000 0.0000 0.1009 1.0
Hg Hg2 18 0.0000 0.2955 0.0000 1.0
Hg Hg3 18 0.0160 0.5080 0.1306 1.0
Hg Hg4 9 0.0000 0.5000 0.5000 1.0
]
|
9.23
|
0.088
|
0.362
|
0.88
|
Mattergen
|
CaHoZnIn
|
data_[Ca4Ho4Zn4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4368]
_cell_length_b [7.4368]
_cell_length_c [7.4368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaHoZnIn]
_chemical_formula_sum '[Ca4 Ho4 Zn4 In4]'
_cell_volume [411.2952]
_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 0.2500 0.2500 0.2500 1.0
Ho Ho1 4 0.2500 0.2500 0.7500 1.0
Zn Zn2 4 0.0000 0.0000 0.0000 1.0
In In3 4 0.0000 0.0000 0.5000 1.0
]
|
6.221
|
0.037
|
0.244
|
0.37
|
Mattergen
|
FeMo2Pt
|
data_[Fe2Mo4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8245]
_cell_length_b [3.8245]
_cell_length_c [7.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [FeMo2Pt]
_chemical_formula_sum '[Fe2 Mo4 Pt2]'
_cell_volume [114.5616]
_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
Mo Mo1 4 0.0000 0.5000 0.2500 1.0
Pt Pt2 2 0.0000 0.0000 0.5000 1.0
]
|
12.837
|
0.078
|
0.5035
|
0.78
|
Mattergen
|
Li2CaAlF8
|
data_[Li2Ca1Al1F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.5552]
_cell_length_b [6.5565]
_cell_length_c [4.6184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2CaAlF8]
_chemical_formula_sum '[Li2 Ca1 Al1 F8]'
_cell_volume [137.8996]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.2136 0.5000 1.0
Ca Ca1 1 0.0000 0.5000 0.0000 1.0
Al Al2 1 0.0000 0.0000 0.0000 1.0
F F3 4 0.2222 0.2053 0.1620 1.0
F F4 2 0.2466 0.0000 0.6934 1.0
F F5 2 0.2673 0.5000 0.5770 1.0
]
|
2.805
|
0.088
|
0.11
|
0.88
|
Mattergen
|
LiInHg
|
data_[Li1In1Hg1]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3582]
_cell_length_b [3.3582]
_cell_length_c [7.0693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiInHg]
_chemical_formula_sum '[Li1 In1 Hg1]'
_cell_volume [69.0415]
_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 0.3333 0.6667 0.3213 1.0
In In1 1 0.6667 0.3333 0.6528 1.0
Hg Hg2 1 0.0000 0.0000 0.0260 1.0
]
|
7.753
|
0.088
|
0.3041
|
0.88
|
Mattergen
|
Na4Nd3ErS8
|
data_[Na12Nd9Er3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1685]
_cell_length_b [8.1685]
_cell_length_c [20.0816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na4Nd3ErS8]
_chemical_formula_sum '[Na12 Nd9 Er3 S24]'
_cell_volume [1160.4256]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.0000 0.5000 0.5000 1.0
Na Na1 3 -0.0000 -0.0000 0.5000 1.0
Nd Nd2 9 0.0000 0.5000 0.0000 1.0
Er Er3 3 0.0000 0.0000 0.0000 1.0
S S4 18 0.0095 0.5048 0.7432 1.0
S S5 6 0.0000 0.0000 0.2551 1.0
]
|
4.072
|
0.006
|
0.1597
|
0.06
|
Mattergen
|
SmInAu2
|
data_[Sm2In2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7702]
_cell_length_b [4.7702]
_cell_length_c [9.3131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SmInAu2]
_chemical_formula_sum '[Sm2 In2 Au4]'
_cell_volume [183.5288]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.3333 0.6667 0.7500 1.0
In In1 2 0.0000 0.0000 0.0000 1.0
Au Au2 4 0.3333 0.6667 0.0944 1.0
]
|
11.927
|
0.038
|
0.4678
|
0.38
|
Mattergen
|
Cs2K(HgCl3)2
|
data_[Cs4K2Hg4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3972]
_cell_length_b [8.0818]
_cell_length_c [9.1104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2K(HgCl3)2]
_chemical_formula_sum '[Cs4 K2 Hg4 Cl12]'
_cell_volume [868.3481]
_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 0.2116 0.5000 0.1862 1.0
K K1 2 0.0000 0.5000 0.5000 1.0
Hg Hg2 4 0.0385 0.0000 0.1724 1.0
Cl Cl3 8 0.0673 0.2635 0.8104 1.0
Cl Cl4 4 0.2411 0.0000 0.4013 1.0
]
|
3.514
|
0.085
|
0.1378
|
0.85
|
Mattergen
|
ZrBeGa
|
data_[Zr1Be1Ga1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.9683]
_cell_length_b [3.9683]
_cell_length_c [3.4262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ZrBeGa]
_chemical_formula_sum '[Zr1 Be1 Ga1]'
_cell_volume [46.7243]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.6667 0.3333 0.0000 1.0
Be Be1 1 0.0000 0.0000 0.5000 1.0
Ga Ga2 1 0.3333 0.6667 0.5000 1.0
]
|
6.04
|
0.012
|
0.2369
|
0.12
|
Mattergen
|
SrPtPb2
|
data_[Sr2Pt2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6939]
_cell_length_b [4.8059]
_cell_length_c [10.4399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrPtPb2]
_chemical_formula_sum '[Sr2 Pt2 Pb4]'
_cell_volume [233.6070]
_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 0.1790 0.2500 0.7388 1.0
Pt Pt1 2 0.2984 0.2500 0.1600 1.0
Pb Pb2 2 0.2491 0.7500 0.0018 1.0
Pb Pb3 2 0.3274 0.2500 0.4236 1.0
]
|
9.91
|
0.059
|
0.3887
|
0.59
|
Mattergen
|
Ba2Ho(ReO4)3
|
data_[Ba6Ho3Re9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4066]
_cell_length_b [7.4066]
_cell_length_c [17.2007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Ho(ReO4)3]
_chemical_formula_sum '[Ba6 Ho3 Re9 O36]'
_cell_volume [817.1695]
_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 0.3712 1.0
Ho Ho1 3 0.0000 0.0000 0.0000 1.0
Re Re2 9 0.0000 0.5000 0.5000 1.0
O O3 18 0.0041 0.5021 0.6115 1.0
O O4 18 0.0814 0.5407 0.8335 1.0
]
|
7.256
|
0.1
|
0.2846
|
1.0
|
Mattergen
|
Zn2AsCl
|
data_[Zn8As4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7236]
_cell_length_b [5.7236]
_cell_length_c [11.9504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Zn2AsCl]
_chemical_formula_sum '[Zn8 As4 Cl4]'
_cell_volume [391.4859]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.2094 0.7500 0.1250 1.0
As As1 4 0.0000 0.0000 0.0000 1.0
Cl Cl2 4 0.0000 0.0000 0.5000 1.0
]
|
4.092
|
0.036
|
0.1605
|
0.36
|
Mattergen
|
NdHoEr2
|
data_[Nd1Ho1Er2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0521]
_cell_length_b [5.0521]
_cell_length_c [4.9666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdHoEr2]
_chemical_formula_sum '[Nd1 Ho1 Er2]'
_cell_volume [126.7688]
_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
[
Nd Nd0 1 0.0000 0.0000 0.5000 1.0
Ho Ho1 1 0.5000 0.5000 0.5000 1.0
Er Er2 2 0.0000 0.5000 0.0000 1.0
]
|
8.432
|
0.024
|
0.3307
|
0.24
|
Mattergen
|
Tb3Pr(DyEr3)2
|
data_[Tb6Pr2Dy4Er12]
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
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1366]
_cell_length_b [10.6166]
_cell_length_c [11.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb3Pr(DyEr3)2]
_chemical_formula_sum '[Tb6 Pr2 Dy4 Er12]'
_cell_volume [752.9115]
_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 0.1669 0.5000 1.0
Tb Tb1 2 0.0000 0.5000 0.5000 1.0
Pr Pr2 2 0.0000 0.0000 0.0000 1.0
Dy Dy3 4 0.0000 0.3333 0.0000 1.0
Er Er4 8 0.2486 0.3329 0.7487 1.0
Er Er5 4 0.2498 0.0000 0.7489 1.0
]
|
8.585
|
0.029
|
0.3367
|
0.29
|
Mattergen
|
Tl4InBi3S8
|
data_[Tl12In3Bi9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2010]
_cell_length_b [8.2010]
_cell_length_c [22.3664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl4InBi3S8]
_chemical_formula_sum '[Tl12 In3 Bi9 S24]'
_cell_volume [1302.7390]
_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
[
Tl Tl0 9 0.0000 0.5000 0.5000 1.0
Tl Tl1 3 -0.0000 -0.0000 0.5000 1.0
In In2 3 0.0000 0.0000 0.0000 1.0
Bi Bi3 9 0.0000 0.5000 0.0000 1.0
S S4 18 0.0149 0.5074 0.7345 1.0
S S5 6 0.0000 0.0000 0.2625 1.0
]
|
6.944
|
0.013
|
0.2724
|
0.13
|
Mattergen
|
CaBiRh2
|
data_[Ca1Bi1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5519]
_cell_length_b [4.5519]
_cell_length_c [3.7303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaBiRh2]
_chemical_formula_sum '[Ca1 Bi1 Rh2]'
_cell_volume [77.2929]
_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 0.5000 1.0
Bi Bi1 1 0.5000 0.5000 0.5000 1.0
Rh Rh2 2 0.0000 0.5000 0.0000 1.0
]
|
9.772
|
0.094
|
0.3833
|
0.94
|
Mattergen
|
BaTbIrO6
|
data_[Ba1Tb1Ir1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.6390]
_cell_length_b [5.6390]
_cell_length_c [5.6416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [BaTbIrO6]
_chemical_formula_sum '[Ba1 Tb1 Ir1 O6]'
_cell_volume [155.3605]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1.0
Tb Tb1 1 0.3333 0.6667 0.5000 1.0
Ir Ir2 1 0.6667 0.3333 0.5000 1.0
O O3 6 0.3957 0.0445 0.6962 1.0
]
|
6.247
|
0.0
|
0.245
|
0.0
|
Mattergen
|
NaCd5Ag8
|
data_[Na2Cd10Ag16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.0532]
_cell_length_b [8.0532]
_cell_length_c [9.3116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NaCd5Ag8]
_chemical_formula_sum '[Na2 Cd10 Ag16]'
_cell_volume [603.8861]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.2500 1.0
Cd Cd1 8 0.1457 0.7828 0.9292 1.0
Cd Cd2 2 0.0000 0.0000 0.5000 1.0
Ag Ag3 8 0.0741 0.6657 0.6198 1.0
Ag Ag4 8 0.1001 0.8530 0.2355 1.0
]
|
7.963
|
0.094
|
0.3123
|
0.94
|
Mattergen
|
InNiHPt2
|
data_[In1Ni1H1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0444]
_cell_length_b [4.0444]
_cell_length_c [3.9457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [InNiHPt2]
_chemical_formula_sum '[In1 Ni1 H1 Pt2]'
_cell_volume [64.5403]
_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
[
In In0 1 0.5000 0.5000 0.5000 1.0
Ni Ni1 1 0.0000 0.0000 0.5000 1.0
H H2 1 0.0000 0.0000 0.0000 1.0
Pt Pt3 2 0.0000 0.5000 0.0000 1.0
]
|
14.529
|
0.077
|
0.5699
|
0.77
|
Mattergen
|
Pr2MnFeO5
|
data_[Pr8Mn4Fe4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.5118]
_cell_length_b [13.6483]
_cell_length_c [9.9890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2MnFeO5]
_chemical_formula_sum '[Pr8 Mn4 Fe4 O20]'
_cell_volume [478.7692]
_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 0.0000 0.1137 0.6949 1.0
Pr Pr1 4 0.0000 0.1394 0.2893 1.0
Mn Mn2 4 0.0000 0.4665 0.4730 1.0
Fe Fe3 4 0.0000 0.2133 0.0069 1.0
O O4 4 0.0000 0.0628 0.0617 1.0
O O5 4 0.0000 0.2835 0.6581 1.0
O O6 4 0.0000 0.3123 0.3612 1.0
O O7 4 0.0000 0.3641 0.0054 1.0
O O8 4 0.0000 0.4945 0.7733 1.0
]
|
6.557
|
0.079
|
0.2572
|
0.79
|
Mattergen
|
Cs2Tl2Hg
|
data_[Cs4Tl4Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6179]
_cell_length_b [4.6179]
_cell_length_c [23.2896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2Tl2Hg]
_chemical_formula_sum '[Cs4 Tl4 Hg2]'
_cell_volume [496.6538]
_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 0.3981 1.0
Tl Tl1 4 0.0000 0.5000 0.2500 1.0
Hg Hg2 2 0.0000 0.0000 0.0000 1.0
]
|
5.852
|
0.083
|
0.2295
|
0.83
|
Mattergen
|
Pr5Bi4Pb
|
data_[Pr10Bi8Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.3728]
_cell_length_b [10.3728]
_cell_length_c [6.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Pr5Bi4Pb]
_chemical_formula_sum '[Pr10 Bi8 Pb2]'
_cell_volume [703.1345]
_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 8 0.1009 0.6997 0.0000 1.0
Pr Pr1 2 0.0000 0.0000 0.5000 1.0
Bi Bi2 8 0.0992 0.6996 0.5000 1.0
Pb Pb3 2 0.0000 0.0000 0.0000 1.0
]
|
8.255
|
0.022
|
0.3238
|
0.22
|
Mattergen
|
Ba6Pt2RhCl3
|
data_[Ba12Pt4Rh2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8408]
_cell_length_b [13.5825]
_cell_length_c [8.4077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Pt2RhCl3]
_chemical_formula_sum '[Ba12 Pt4 Rh2 Cl6]'
_cell_volume [851.0374]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2368 0.1631 0.2212 1.0
Ba Ba1 4 0.2471 0.5000 0.2203 1.0
Pt Pt2 4 0.0000 0.3330 0.0000 1.0
Rh Rh3 2 0.0000 0.0000 0.0000 1.0
Cl Cl4 4 0.0000 0.1647 0.5000 1.0
Cl Cl5 2 0.0000 0.5000 0.5000 1.0
]
|
5.555
|
0.034
|
0.2179
|
0.34
|
Mattergen
|
Nd3(ErGa2)2
|
data_[Nd6Er4Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1445]
_cell_length_b [4.4614]
_cell_length_c [9.6125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3(ErGa2)2]
_chemical_formula_sum '[Nd6 Er4 Ga8]'
_cell_volume [477.6995]
_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 0.1200 0.5000 0.3821 1.0
Nd Nd1 2 0.0000 0.0000 0.0000 1.0
Er Er2 4 0.1815 0.5000 0.7683 1.0
Ga Ga3 4 0.0810 0.0000 0.6072 1.0
Ga Ga4 4 0.1981 0.5000 0.0714 1.0
]
|
7.273
|
0.088
|
0.2853
|
0.88
|
Mattergen
|
Nd6Si2GeTe3
|
data_[Nd12Si4Ge2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3197]
_cell_length_b [4.3643]
_cell_length_c [8.9457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6Si2GeTe3]
_chemical_formula_sum '[Nd12 Si4 Ge2 Te6]'
_cell_volume [728.8032]
_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 0.0061 0.0000 0.2371 1.0
Nd Nd1 4 0.1617 0.5000 0.0988 1.0
Nd Nd2 4 0.1725 0.5000 0.5684 1.0
Si Si3 4 0.1667 0.0000 0.3333 1.0
Ge Ge4 2 0.0000 0.5000 0.0000 1.0
Te Te5 4 0.1664 0.0000 0.8330 1.0
Te Te6 2 0.0000 0.5000 0.5000 1.0
]
|
6.275
|
0.012
|
0.2461
|
0.12
|
Mattergen
|
Sr(TmS2)2
|
data_[Sr4Tm8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9309]
_cell_length_b [12.9001]
_cell_length_c [13.3862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr(TmS2)2]
_chemical_formula_sum '[Sr4 Tm8 S16]'
_cell_volume [678.7950]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3884 0.2500 1.0
Tm Tm1 8 0.0000 0.1344 0.0687 1.0
S S2 8 0.0000 0.2311 0.6130 1.0
S S3 4 0.0000 0.0546 0.2500 1.0
S S4 4 0.0000 0.5000 0.0000 1.0
]
|
5.419
|
0.016
|
0.2126
|
0.16
|
Mattergen
|
Na2Ti2PdSe6
|
data_[Na4Ti4Pd2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4672]
_cell_length_b [11.0789]
_cell_length_c [7.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Ti2PdSe6]
_chemical_formula_sum '[Na4 Ti4 Pd2 Se12]'
_cell_volume [508.3473]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1548 0.0000 1.0
Ti Ti1 4 0.0000 0.3153 0.5000 1.0
Pd Pd2 2 0.0000 0.0000 0.5000 1.0
Se Se3 8 0.2441 0.3332 0.2831 1.0
Se Se4 4 0.2274 0.5000 0.6899 1.0
]
|
4.716
|
0.055
|
0.185
|
0.55
|
Mattergen
|
K3Ho2TlO6
|
data_[K6Ho4Tl2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0062]
_cell_length_b [10.4002]
_cell_length_c [6.5843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Ho2TlO6]
_chemical_formula_sum '[K6 Ho4 Tl2 O12]'
_cell_volume [391.9249]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1632 0.5000 1.0
K K1 2 0.0000 0.5000 0.5000 1.0
Ho Ho2 4 0.0000 0.3331 0.0000 1.0
Tl Tl3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.2356 0.1719 0.1915 1.0
O O5 4 0.2199 0.5000 0.1909 1.0
]
|
6.334
|
0.02
|
0.2485
|
0.2
|
Mattergen
|
Rb4SrCe3Se8
|
data_[Rb12Sr3Ce9Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.8579]
_cell_length_b [8.8579]
_cell_length_c [23.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb4SrCe3Se8]
_chemical_formula_sum '[Rb12 Sr3 Ce9 Se24]'
_cell_volume [1622.7132]
_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 9 0.0000 0.5000 0.5000 1.0
Rb Rb1 3 -0.0000 -0.0000 0.5000 1.0
Sr Sr2 3 0.0000 0.0000 0.0000 1.0
Ce Ce3 9 0.0000 0.5000 0.0000 1.0
Se Se4 18 0.0157 0.5078 0.2670 1.0
Se Se5 6 0.0000 0.0000 0.2675 1.0
]
|
4.548
|
0.006
|
0.1784
|
0.06
|
Mattergen
|
TmInPt4
|
data_[Tm4In4Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6280]
_cell_length_b [7.6280]
_cell_length_c [7.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TmInPt4]
_chemical_formula_sum '[Tm4 In4 Pt16]'
_cell_volume [443.8442]
_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 0.0000 0.0000 0.0000 1.0
In In1 4 0.2500 0.2500 0.7500 1.0
Pt Pt2 16 0.1246 0.1246 0.3754 1.0
]
|
15.924
|
0.094
|
0.6246
|
0.94
|
Mattergen
|
YSnHg
|
data_[Y1Sn1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7856]
_cell_length_b [4.7856]
_cell_length_c [3.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YSnHg]
_chemical_formula_sum '[Y1 Sn1 Hg1]'
_cell_volume [78.6143]
_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
[
Y Y0 1 0.3333 0.6667 0.6903 1.0
Sn Sn1 1 0.6667 0.3333 0.2773 1.0
Hg Hg2 1 0.0000 0.0000 0.0324 1.0
]
|
8.622
|
0.065
|
0.3382
|
0.65
|
Mattergen
|
CaMnInCl5
|
data_[Ca4Mn4In4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0677]
_cell_length_b [12.1269]
_cell_length_c [9.9413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaMnInCl5]
_chemical_formula_sum '[Ca4 Mn4 In4 Cl20]'
_cell_volume [1000.1005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1.0
Mn Mn1 4 0.0000 0.3169 0.7500 1.0
In In2 4 0.0000 0.3333 0.2500 1.0
Cl Cl3 8 0.1165 0.2066 0.6217 1.0
Cl Cl4 8 0.1830 0.4340 0.9306 1.0
Cl Cl5 4 0.0000 0.0857 0.2500 1.0
]
|
2.571
|
0.003
|
0.1008
|
0.03
|
Mattergen
|
PrMgInHg
|
data_[Pr4Mg4In4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4599]
_cell_length_b [7.4599]
_cell_length_c [7.4599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrMgInHg]
_chemical_formula_sum '[Pr4 Mg4 In4 Hg4]'
_cell_volume [415.1454]
_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 0.0000 0.0000 0.5000 1.0
Mg Mg1 4 0.0000 0.0000 0.0000 1.0
In In2 4 0.2500 0.2500 0.2500 1.0
Hg Hg3 4 0.2500 0.2500 0.7500 1.0
]
|
7.69
|
0.054
|
0.3016
|
0.54
|
Mattergen
|
DyY2Er
|
data_[Dy2Y4Er2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.9359]
_cell_length_b [3.6383]
_cell_length_c [6.2975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [DyY2Er]
_chemical_formula_sum '[Dy2 Y4 Er2]'
_cell_volume [259.0172]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.1250 0.0000 0.5743 1.0
Dy Dy1 2 0.3745 0.0000 0.1574 1.0
Y Y2 2 0.3769 0.5000 0.6607 1.0
Er Er3 2 0.1265 0.5000 0.0775 1.0
]
|
6.508
|
0.009
|
0.2553
|
0.09
|
Mattergen
|
PrAgSn3
|
data_[Pr4Ag4Sn12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.3111]
_cell_length_b [6.3547]
_cell_length_c [6.2342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PrAgSn3]
_chemical_formula_sum '[Pr4 Ag4 Sn12]'
_cell_volume [527.3387]
_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 0.3069 0.0056 0.7500 1.0
Ag Ag1 4 0.1082 0.2500 0.0000 1.0
Sn Sn2 4 0.0718 0.6474 0.2500 1.0
Sn Sn3 4 0.2510 0.5106 0.7500 1.0
Sn Sn4 4 0.4998 0.7500 0.0000 1.0
]
|
7.619
|
0.066
|
0.2989
|
0.66
|
Mattergen
|
Sm2Dy3HoS6
|
data_[Sm4Dy6Ho2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1767]
_cell_length_b [3.9212]
_cell_length_c [7.8890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2Dy3HoS6]
_chemical_formula_sum '[Sm4 Dy6 Ho2 S12]'
_cell_volume [516.3572]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1675 0.0000 0.3354 1.0
Dy Dy1 4 0.1683 0.0000 0.8326 1.0
Dy Dy2 2 0.0000 0.5000 0.5000 1.0
Ho Ho3 2 0.0000 0.5000 0.0000 1.0
S S4 4 0.0026 0.0000 0.7530 1.0
S S5 4 0.1642 0.5000 0.5886 1.0
S S6 4 0.1653 0.5000 0.0760 1.0
]
|
7.368
|
0.016
|
0.289
|
0.16
|
Mattergen
|
Pr4GeAsCl2
|
data_[Pr4Ge1As1Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4047]
_cell_length_b [4.2968]
_cell_length_c [7.4281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4GeAsCl2]
_chemical_formula_sum '[Pr4 Ge1 As1 Cl2]'
_cell_volume [222.5754]
_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 0.2259 0.0000 0.7446 1.0
Pr Pr1 2 0.2274 0.5000 0.2404 1.0
Ge Ge2 1 0.0000 0.0000 0.0000 1.0
As As3 1 0.0000 0.5000 0.5000 1.0
Cl Cl4 1 0.5000 0.0000 0.5000 1.0
Cl Cl5 1 0.5000 0.5000 0.0000 1.0
]
|
5.835
|
0.026
|
0.2289
|
0.26
|
Mattergen
|
Tb5NiIr4
|
data_[Tb5Ni1Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4547]
_cell_length_b [3.4547]
_cell_length_c [16.9070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb5NiIr4]
_chemical_formula_sum '[Tb5 Ni1 Ir4]'
_cell_volume [201.7828]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.5000 0.5000 0.0983 1.0
Tb Tb1 2 0.5000 0.5000 0.2987 1.0
Tb Tb2 1 0.5000 0.5000 0.5000 1.0
Ni Ni3 1 0.0000 0.0000 0.0000 1.0
Ir Ir4 2 0.0000 0.0000 0.1974 1.0
Ir Ir5 2 0.0000 0.0000 0.3994 1.0
]
|
13.35
|
0.031
|
0.5237
|
0.31
|
Mattergen
|
Rb3(InBr2)4
|
data_[Rb6In8Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6210]
_cell_length_b [13.6399]
_cell_length_c [9.5590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3(InBr2)4]
_chemical_formula_sum '[Rb6 In8 Br16]'
_cell_volume [1266.2434]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2500 0.2500 0.0000 1.0
Rb Rb1 2 0.0000 0.5000 0.5000 1.0
In In2 4 0.2500 0.2500 0.5000 1.0
In In3 2 0.0000 0.0000 0.0000 1.0
In In4 2 0.0000 0.0000 0.5000 1.0
Br Br5 4 0.0000 0.2199 0.0000 1.0
Br Br6 4 0.0000 0.2466 0.5000 1.0
Br Br7 4 0.2145 0.0000 0.9926 1.0
Br Br8 4 0.2183 0.0000 0.4425 1.0
]
|
3.554
|
0.049
|
0.1394
|
0.49
|
Mattergen
|
Tb3Cu2Ni
|
data_[Tb3Cu2Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3978]
_cell_length_b [3.3978]
_cell_length_c [10.5913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb3Cu2Ni]
_chemical_formula_sum '[Tb3 Cu2 Ni1]'
_cell_volume [122.2751]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.3421 1.0
Tb Tb1 1 0.0000 0.0000 0.0000 1.0
Cu Cu2 2 0.5000 0.5000 0.1683 1.0
Ni Ni3 1 0.5000 0.5000 0.5000 1.0
]
|
8.998
|
0.044
|
0.3529
|
0.44
|
Mattergen
|
LiZnHg2
|
data_[Li4Zn4Hg8]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7509]
_cell_length_b [6.7509]
_cell_length_c [6.7509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiZnHg2]
_chemical_formula_sum '[Li4 Zn4 Hg8]'
_cell_volume [307.6699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1.0
Zn Zn1 4 0.0000 0.0000 0.5000 1.0
Hg Hg2 8 0.2500 0.2500 0.2500 1.0
]
|
10.223
|
0.017
|
0.401
|
0.17
|
Mattergen
|
Ho3Ga7Ag2
|
data_[Ho6Ga14Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.1976]
_cell_length_b [27.4341]
_cell_length_c [4.2166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ho3Ga7Ag2]
_chemical_formula_sum '[Ho6 Ga14 Ag4]'
_cell_volume [485.5640]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.1861 0.0000 1.0
Ho Ho1 2 0.0000 0.5000 0.5000 1.0
Ga Ga2 4 0.0000 0.0799 0.5000 1.0
Ga Ga3 4 0.0000 0.2741 0.5000 1.0
Ga Ga4 4 0.0000 0.4221 0.0000 1.0
Ga Ga5 2 0.0000 0.0000 0.0000 1.0
Ag Ag6 4 0.0000 0.3656 0.5000 1.0
]
|
8.198
|
0.068
|
0.3216
|
0.68
|
Mattergen
|
Sm6DyEr3Sc2
|
data_[Sm12Dy2Er6Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1359]
_cell_length_b [10.6044]
_cell_length_c [11.5647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6DyEr3Sc2]
_chemical_formula_sum '[Sm12 Dy2 Er6 Sc4]'
_cell_volume [740.8118]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.2493 0.3318 0.7544 1.0
Sm Sm1 4 0.2458 0.5000 0.2457 1.0
Dy Dy2 2 0.0000 0.0000 0.0000 1.0
Er Er3 4 0.0000 0.1669 0.5000 1.0
Er Er4 2 0.0000 0.5000 0.5000 1.0
Sc Sc5 4 0.0000 0.3335 0.0000 1.0
]
|
7.425
|
0.077
|
0.2912
|
0.77
|
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