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
|
Li7CaGa5
|
data_[Li14Ca2Ga10]
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
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.5321]
_cell_length_b [9.0621]
_cell_length_c [9.1938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li7CaGa5]
_chemical_formula_sum '[Li14 Ca2 Ga10]'
_cell_volume [460.9021]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2855 0.4970 1.0
Li Li1 4 0.0000 0.3481 0.0067 1.0
Li Li2 2 0.0000 0.0000 0.3362 1.0
Li Li3 2 0.0000 0.0000 0.6511 1.0
Li Li4 2 0.0000 0.5000 0.7185 1.0
Ca Ca5 2 0.0000 0.0000 0.9938 1.0
Ga Ga6 8 0.2443 0.2495 0.7498 1.0
Ga Ga7 2 0.0000 0.5000 0.2935 1.0
]
|
3.151
|
0.04
|
0.1236
|
0.4
|
Mattergen
|
SrTlSn2
|
data_[Sr1Tl1Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8790]
_cell_length_b [4.8790]
_cell_length_c [4.9929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrTlSn2]
_chemical_formula_sum '[Sr1 Tl1 Sn2]'
_cell_volume [118.8553]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.5000 1.0
Tl Tl1 1 0.5000 0.5000 0.5000 1.0
Sn Sn2 2 0.0000 0.5000 0.0000 1.0
]
|
7.397
|
0.03
|
0.2901
|
0.3
|
Mattergen
|
CeSbRh
|
data_[Ce4Sb4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [4.1422]
_cell_length_b [4.1422]
_cell_length_c [16.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [CeSbRh]
_chemical_formula_sum '[Ce4 Sb4 Rh4]'
_cell_volume [288.6092]
_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
[
Ce Ce0 4 0.0000 0.0000 0.3434 1.0
Sb Sb1 4 0.0000 0.0000 0.7488 1.0
Rh Rh2 4 0.0000 0.0000 0.9038 1.0
]
|
8.395
|
0.081
|
0.3293
|
0.81
|
Mattergen
|
ErLuHg2
|
data_[Er4Lu4Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Lu 1.2700 1.7500 1.0010
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3444]
_cell_length_b [7.3444]
_cell_length_c [7.3444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ErLuHg2]
_chemical_formula_sum '[Er4 Lu4 Hg8]'
_cell_volume [396.1646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.5000 1.0
Lu Lu1 4 0.0000 0.0000 0.0000 1.0
Hg Hg2 8 0.2500 0.2500 0.2500 1.0
]
|
12.464
|
0.008
|
0.4889
|
0.08
|
Mattergen
|
Zr2ScZnC
|
data_[Zr2Sc1Zn1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5421]
_cell_length_b [4.5421]
_cell_length_c [4.4592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr2ScZnC]
_chemical_formula_sum '[Zr2 Sc1 Zn1 C1]'
_cell_volume [91.9944]
_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 2 0.0000 0.5000 0.0000 1.0
Sc Sc1 1 0.0000 0.0000 0.5000 1.0
Zn Zn2 1 0.5000 0.5000 0.5000 1.0
C C3 1 0.0000 0.0000 0.0000 1.0
]
|
5.502
|
0.098
|
0.2158
|
0.98
|
Mattergen
|
DyAsPd
|
data_[Dy4As4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [4.0434]
_cell_length_b [4.0434]
_cell_length_c [15.3296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [DyAsPd]
_chemical_formula_sum '[Dy4 As4 Pd4]'
_cell_volume [250.6260]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.7489 1.0
As As1 4 0.0000 0.0000 0.3272 1.0
Pd Pd2 4 0.0000 0.0000 0.1669 1.0
]
|
9.113
|
0.096
|
0.3575
|
0.96
|
Mattergen
|
SmPdF6
|
data_[Sm3Pd3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.4634]
_cell_length_b [5.4634]
_cell_length_c [15.1841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SmPdF6]
_chemical_formula_sum '[Sm3 Pd3 F18]'
_cell_volume [392.5064]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 3 -0.0000 0.0000 0.5000 1.0
Pd Pd1 3 0.0000 0.0000 0.0000 1.0
F F2 18 0.0202 0.7084 0.0800 1.0
]
|
4.706
|
0.09
|
0.1846
|
0.9
|
Mattergen
|
KBaMoF6
|
data_[K2Ba2Mo2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.5717]
_cell_length_b [6.5717]
_cell_length_c [9.3041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [KBaMoF6]
_chemical_formula_sum '[K2 Ba2 Mo2 F12]'
_cell_volume [347.9835]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1.0
Ba Ba1 2 0.3333 0.6667 0.7500 1.0
Mo Mo2 2 0.3333 0.6667 0.2500 1.0
F F3 12 0.0595 0.3930 0.1317 1.0
]
|
3.687
|
0.005
|
0.1446
|
0.05
|
Mattergen
|
Ca2CdPd2
|
data_[Ca4Cd2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5783]
_cell_length_b [5.8902]
_cell_length_c [8.6556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2CdPd2]
_chemical_formula_sum '[Ca4 Cd2 Pd4]'
_cell_volume [233.4177]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.5000 0.2017 1.0
Cd Cd1 2 0.0000 0.0000 0.0000 1.0
Pd Pd2 4 0.0000 0.2292 0.5000 1.0
]
|
5.768
|
0.0
|
0.2262
|
0.0
|
Mattergen
|
ErLuIr2
|
data_[Er4Lu4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Lu 1.2700 1.7500 1.0010
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7485]
_cell_length_b [6.7485]
_cell_length_c [6.7485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ErLuIr2]
_chemical_formula_sum '[Er4 Lu4 Ir8]'
_cell_volume [307.3437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.0000 1.0
Lu Lu1 4 0.0000 0.0000 0.5000 1.0
Ir Ir2 8 0.2500 0.2500 0.2500 1.0
]
|
15.704
|
0.039
|
0.616
|
0.39
|
Mattergen
|
CsTlO2
|
data_[Cs2Tl2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6058]
_cell_length_b [3.6058]
_cell_length_c [13.5032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsTlO2]
_chemical_formula_sum '[Cs2 Tl2 O4]'
_cell_volume [152.0437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.2500 1.0
Tl Tl1 2 0.0000 0.0000 0.0000 1.0
O O2 4 0.3333 0.6667 0.5869 1.0
]
|
8.066
|
0.052
|
0.3164
|
0.52
|
Mattergen
|
Y6TlTe3P2
|
data_[Y12Tl2Te6P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6675]
_cell_length_b [4.1683]
_cell_length_c [8.7248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6TlTe3P2]
_chemical_formula_sum '[Y12 Tl2 Te6 P4]'
_cell_volume [657.5297]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0119 0.0000 0.2542 1.0
Y Y1 4 0.1678 0.5000 0.1147 1.0
Y Y2 4 0.1763 0.5000 0.5630 1.0
Tl Tl3 2 0.0000 0.5000 0.0000 1.0
Te Te4 4 0.1639 0.0000 0.8311 1.0
Te Te5 2 0.0000 0.5000 0.5000 1.0
P P6 4 0.1693 0.0000 0.3388 1.0
]
|
5.973
|
0.087
|
0.2343
|
0.87
|
Mattergen
|
K2SrPbI6
|
data_[K4Sr2Pb2I12]
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
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4118]
_cell_length_b [9.0180]
_cell_length_c [14.8236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2SrPbI6]
_chemical_formula_sum '[K4 Sr2 Pb2 I12]'
_cell_volume [930.9219]
_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 0.2889 0.5920 0.7522 1.0
Sr Sr1 2 0.0000 0.0000 0.5000 1.0
Pb Pb2 2 0.5000 0.0000 0.0000 1.0
I I3 4 0.1183 0.5439 0.2522 1.0
I I4 4 0.2524 0.1901 0.0675 1.0
I I5 4 0.3843 0.6929 0.0666 1.0
]
|
4.047
|
0.012
|
0.1587
|
0.12
|
Mattergen
|
PrY6Er3Sc2
|
data_[Pr2Y12Er6Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
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 [6.1354]
_cell_length_b [10.6185]
_cell_length_c [11.7697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrY6Er3Sc2]
_chemical_formula_sum '[Pr2 Y12 Er6 Sc4]'
_cell_volume [755.2326]
_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
Y Y1 8 0.2487 0.3320 0.7520 1.0
Y Y2 4 0.2468 0.5000 0.2479 1.0
Er Er3 4 0.0000 0.1673 0.5000 1.0
Er Er4 2 0.0000 0.5000 0.5000 1.0
Sc Sc5 4 0.0000 0.3333 0.0000 1.0
]
|
5.567
|
0.049
|
0.2184
|
0.49
|
Mattergen
|
Sc4SnGeC
|
data_[Sc16Sn4Ge4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.2287]
_cell_length_b [14.6311]
_cell_length_c [6.2334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc4SnGeC]
_chemical_formula_sum '[Sc16 Sn4 Ge4 C4]'
_cell_volume [568.0660]
_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 8 0.2500 0.2500 0.0000 1.0
Sc Sc1 4 0.0000 0.0873 0.2500 1.0
Sc Sc2 4 0.0000 0.4048 0.2500 1.0
Sn Sn3 4 0.0000 0.3947 0.7500 1.0
Ge Ge4 4 0.0000 0.1124 0.7500 1.0
C C5 4 0.0000 0.2474 0.2500 1.0
]
|
4.48
|
0.076
|
0.1757
|
0.76
|
Mattergen
|
NaSr2Mg3Sn4
|
data_[Na1Sr2Mg3Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.7892]
_cell_length_b [4.7892]
_cell_length_c [12.7566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [NaSr2Mg3Sn4]
_chemical_formula_sum '[Na1 Sr2 Mg3 Sn4]'
_cell_volume [292.5965]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1.0
Sr Sr1 2 0.0000 0.5000 0.7526 1.0
Mg Mg2 2 0.0000 0.5000 0.1377 1.0
Mg Mg3 1 0.0000 0.0000 0.5000 1.0
Sn Sn4 2 0.0000 0.5000 0.3551 1.0
Sn Sn5 1 0.0000 0.0000 0.0000 1.0
Sn Sn6 1 0.5000 0.5000 0.0000 1.0
]
|
4.234
|
0.085
|
0.1661
|
0.85
|
Mattergen
|
K(CdI3)2
|
data_[K4Cd8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1265]
_cell_length_b [14.5631]
_cell_length_c [8.1384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K(CdI3)2]
_chemical_formula_sum '[K4 Cd8 I24]'
_cell_volume [1736.6444]
_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 0.1428 0.2500 1.0
Cd Cd1 8 0.1961 0.4384 0.2195 1.0
I I2 8 0.1166 0.0571 0.6595 1.0
I I3 8 0.1171 0.4110 0.5020 1.0
I I4 8 0.1447 0.2798 0.0071 1.0
]
|
3.922
|
0.085
|
0.1538
|
0.85
|
Mattergen
|
Sr(SiPt)2
|
data_[Sr4Si8Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.8169]
_cell_length_b [6.4049]
_cell_length_c [10.1355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Sr(SiPt)2]
_chemical_formula_sum '[Sr4 Si8 Pt8]'
_cell_volume [377.6182]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1.0
Si Si1 8 0.0000 0.0000 0.3715 1.0
Pt Pt2 8 0.2500 0.2500 0.2500 1.0
]
|
9.392
|
0.056
|
0.3684
|
0.56
|
Mattergen
|
TbPrErRu
|
data_[Tb1Pr1Er1Ru1]
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
Er 1.2400 1.7500 1.0300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4406]
_cell_length_b [3.4406]
_cell_length_c [9.1171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TbPrErRu]
_chemical_formula_sum '[Tb1 Pr1 Er1 Ru1]'
_cell_volume [107.9238]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.5000 0.5000 0.7493 1.0
Pr Pr1 1 0.0000 0.0000 0.0745 1.0
Er Er2 1 0.5000 0.5000 0.3930 1.0
Ru Ru3 1 0.0000 0.0000 0.5680 1.0
]
|
8.742
|
0.053
|
0.3429
|
0.53
|
Mattergen
|
LuAlO3
|
data_[Lu6Al6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.2556]
_cell_length_b [5.2556]
_cell_length_c [12.6035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LuAlO3]
_chemical_formula_sum '[Lu6 Al6 O18]'
_cell_volume [301.4897]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 6 0.0000 0.0000 0.2500 1.0
Al Al1 6 0.0000 0.0000 0.0000 1.0
O O2 18 0.0000 0.5868 0.7500 1.0
]
|
8.26
|
0.082
|
0.324
|
0.82
|
Mattergen
|
Pr4InAg2Au
|
data_[Pr12In3Ag6Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3816]
_cell_length_b [5.3816]
_cell_length_c [26.3793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr4InAg2Au]
_chemical_formula_sum '[Pr12 In3 Ag6 Au3]'
_cell_volume [661.6376]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 6 0.0000 0.0000 0.1291 1.0
Pr Pr1 6 0.0000 0.0000 0.3807 1.0
In In2 3 0.0000 0.0000 0.0000 1.0
Ag Ag3 6 0.0000 0.0000 0.2578 1.0
Au Au4 3 -0.0000 -0.0000 0.5000 1.0
]
|
8.216
|
0.009
|
0.3223
|
0.09
|
Mattergen
|
Pr2GaAu
|
data_[Pr4Ga2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1470]
_cell_length_b [4.5775]
_cell_length_c [8.3020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr2GaAu]
_chemical_formula_sum '[Pr4 Ga2 Au2]'
_cell_volume [218.2166]
_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 0.2151 0.7500 0.9335 1.0
Pr Pr1 2 0.2202 0.7500 0.4188 1.0
Ga Ga2 2 0.3271 0.2500 0.7063 1.0
Au Au3 2 0.3593 0.2500 0.2098 1.0
]
|
8.348
|
0.055
|
0.3274
|
0.55
|
Mattergen
|
Zr3In3Rh2
|
data_[Zr3In3Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.5338]
_cell_length_b [7.5338]
_cell_length_c [3.3404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Zr3In3Rh2]
_chemical_formula_sum '[Zr3 In3 Rh2]'
_cell_volume [164.1927]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 3 0.0000 0.4216 0.5000 1.0
In In1 3 0.0000 0.7672 0.0000 1.0
Rh Rh2 2 0.3333 0.6667 0.0000 1.0
]
|
8.333
|
0.0
|
0.3269
|
0.0
|
Mattergen
|
CsLiTmBr5
|
data_[Cs4Li4Tm4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6549]
_cell_length_b [12.9796]
_cell_length_c [10.6420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsLiTmBr5]
_chemical_formula_sum '[Cs4 Li4 Tm4 Br20]'
_cell_volume [1224.5114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3410 0.2500 1.0
Li Li1 4 0.0000 0.3068 0.7500 1.0
Tm Tm2 4 0.0000 0.0000 0.0000 1.0
Br Br3 8 0.0944 0.1973 0.5975 1.0
Br Br4 8 0.2049 0.4319 0.9190 1.0
Br Br5 4 0.0000 0.0639 0.2500 1.0
]
|
3.842
|
0.025
|
0.1507
|
0.25
|
Mattergen
|
Be2Os
|
data_[Be16Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.1549]
_cell_length_b [6.1549]
_cell_length_c [6.1549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Be2Os]
_chemical_formula_sum '[Be16 Os8]'
_cell_volume [233.1643]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 16 0.1250 0.1250 0.6250 1.0
Os Os1 8 0.0000 0.0000 0.0000 1.0
]
|
11.865
|
0.011
|
0.4654
|
0.11
|
Mattergen
|
DyHoBr6
|
data_[Dy3Ho3Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.0587]
_cell_length_b [7.0587]
_cell_length_c [19.1793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [DyHoBr6]
_chemical_formula_sum '[Dy3 Ho3 Br18]'
_cell_volume [827.5832]
_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
[
Dy Dy0 3 0.0000 0.0000 0.0000 1.0
Ho Ho1 3 -0.0000 0.0000 0.5000 1.0
Br Br2 18 0.0010 0.6551 0.2498 1.0
]
|
4.857
|
0.067
|
0.1905
|
0.67
|
Mattergen
|
La3NdSm3
|
data_[La6Nd2Sm6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.7301]
_cell_length_b [9.7301]
_cell_length_c [6.0773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [La3NdSm3]
_chemical_formula_sum '[La6 Nd2 Sm6]'
_cell_volume [498.2829]
_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 6 0.0468 0.8073 0.7500 1.0
Nd Nd1 2 0.3333 0.6667 0.7500 1.0
Sm Sm2 6 0.0940 0.6193 0.2500 1.0
]
|
6.745
|
0.072
|
0.2646
|
0.72
|
Mattergen
|
Cu2GeAuSe4
|
data_[Cu4Ge2Au2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.7591]
_cell_length_b [5.7591]
_cell_length_c [11.1357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cu2GeAuSe4]
_chemical_formula_sum '[Cu4 Ge2 Au2 Se8]'
_cell_volume [369.3440]
_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
[
Cu Cu0 4 0.0000 0.5000 0.2500 1.0
Ge Ge1 2 0.0000 0.0000 0.5000 1.0
Au Au2 2 0.0000 0.0000 0.0000 1.0
Se Se3 8 0.2390 0.2390 0.3664 1.0
]
|
6.407
|
0.041
|
0.2513
|
0.41
|
Mattergen
|
CsBaErBr6
|
data_[Cs2Ba2Er2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.0086]
_cell_length_b [8.0086]
_cell_length_c [15.0876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CsBaErBr6]
_chemical_formula_sum '[Cs2 Ba2 Er2 Br12]'
_cell_volume [838.0344]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.0000 1.0
Ba Ba1 2 0.3333 0.6667 0.7500 1.0
Er Er2 2 0.3333 0.6667 0.2500 1.0
Br Br3 12 0.0415 0.3940 0.1415 1.0
]
|
3.634
|
0.017
|
0.1425
|
0.17
|
Mattergen
|
BaSn(PdS2)2
|
data_[Ba2Sn2Pd4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.7180]
_cell_length_b [6.7180]
_cell_length_c [8.3465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [BaSn(PdS2)2]
_chemical_formula_sum '[Ba2 Sn2 Pd4 S8]'
_cell_volume [376.6911]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
Sn Sn1 2 0.0000 0.0000 0.5000 1.0
Pd Pd2 4 0.0000 0.5000 0.2500 1.0
S S3 8 0.2044 0.2044 0.3100 1.0
]
|
5.265
|
0.086
|
0.2065
|
0.86
|
Mattergen
|
CuNi5
|
data_[Cu2Ni10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2536]
_cell_length_b [2.4792]
_cell_length_c [5.9559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuNi5]
_chemical_formula_sum '[Cu2 Ni10]'
_cell_volume [131.6076]
_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
[
Cu Cu0 2 0.0003 0.0000 0.9996 1.0
Ni Ni1 2 0.0560 0.0000 0.6095 1.0
Ni Ni2 2 0.1672 0.5000 0.3354 1.0
Ni Ni3 2 0.2243 0.5000 0.9444 1.0
Ni Ni4 2 0.3317 0.0000 0.6637 1.0
Ni Ni5 2 0.3872 0.0000 0.2807 1.0
]
|
9.009
|
0.041
|
0.3534
|
0.41
|
Mattergen
|
DyTmZnIn
|
data_[Dy4Tm4Zn4In4]
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
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 [7.2972]
_cell_length_b [7.2972]
_cell_length_c [7.2972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [DyTmZnIn]
_chemical_formula_sum '[Dy4 Tm4 Zn4 In4]'
_cell_volume [388.5631]
_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 0.2500 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
In In3 4 0.0000 0.0000 0.5000 1.0
]
|
8.746
|
0.022
|
0.3431
|
0.22
|
Mattergen
|
Ti2CrIr
|
data_[Ti8Cr4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1388]
_cell_length_b [6.1388]
_cell_length_c [6.1388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ti2CrIr]
_chemical_formula_sum '[Ti8 Cr4 Ir4]'
_cell_volume [231.3412]
_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
[
Ti Ti0 8 0.2500 0.2500 0.2500 1.0
Cr Cr1 4 0.0000 0.0000 0.5000 1.0
Ir Ir2 4 0.0000 0.0000 0.0000 1.0
]
|
9.76
|
0.0
|
0.3828
|
0.0
|
Mattergen
|
Li8CaAu6
|
data_[Li24Ca3Au18]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.1004]
_cell_length_b [8.1004]
_cell_length_c [15.7515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li8CaAu6]
_chemical_formula_sum '[Li24 Ca3 Au18]'
_cell_volume [895.0839]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0052 0.6809 0.2141 1.0
Li Li1 6 0.0000 0.0000 0.3367 1.0
Ca Ca2 3 0.0000 0.0000 0.0000 1.0
Au Au3 18 0.0019 0.3491 0.9510 1.0
]
|
7.109
|
0.088
|
0.2788
|
0.88
|
Mattergen
|
NaYPb2
|
data_[Na1Y1Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0102]
_cell_length_b [5.0102]
_cell_length_c [4.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaYPb2]
_chemical_formula_sum '[Na1 Y1 Pb2]'
_cell_volume [112.0154]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1.0
Y Y1 1 0.0000 0.0000 0.5000 1.0
Pb Pb2 2 0.0000 0.5000 0.0000 1.0
]
|
7.802
|
0.023
|
0.306
|
0.23
|
Mattergen
|
Er5In2Ir2Pt
|
data_[Er10In4Ir4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [11.5503]
_cell_length_b [11.5503]
_cell_length_c [3.5897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Er5In2Ir2Pt]
_chemical_formula_sum '[Er10 In4 Ir4 Pt2]'
_cell_volume [478.9049]
_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
[
Er Er0 8 0.0711 0.1970 0.5000 1.0
Er Er1 2 0.0000 0.5000 0.5000 1.0
In In2 4 0.1751 0.6751 0.0000 1.0
Ir Ir3 4 0.1362 0.3638 0.0000 1.0
Pt Pt4 2 0.0000 0.0000 0.0000 1.0
]
|
11.411
|
0.085
|
0.4476
|
0.85
|
Mattergen
|
Li2HgSb
|
data_[Li2Hg1Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.2650]
_cell_length_b [3.5882]
_cell_length_c [6.9848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Li2HgSb]
_chemical_formula_sum '[Li2 Hg1 Sb1]'
_cell_volume [81.8293]
_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 0.0000 0.0000 0.2546 1.0
Hg Hg1 1 0.5000 0.5000 0.0000 1.0
Sb Sb2 1 0.5000 0.5000 0.5000 1.0
]
|
6.823
|
0.047
|
0.2676
|
0.47
|
Mattergen
|
TiNi2Pd
|
data_[Ti1Ni2Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7384]
_cell_length_b [3.7384]
_cell_length_c [3.6907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiNi2Pd]
_chemical_formula_sum '[Ti1 Ni2 Pd1]'
_cell_volume [51.5814]
_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
[
Ti Ti0 1 0.0000 0.0000 0.0000 1.0
Ni Ni1 2 0.0000 0.5000 0.5000 1.0
Pd Pd2 1 0.5000 0.5000 0.0000 1.0
]
|
8.746
|
0.048
|
0.3431
|
0.48
|
Mattergen
|
KRbHg2
|
data_[K2Rb2Hg4]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.2301]
_cell_length_b [5.0747]
_cell_length_c [13.1996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [KRbHg2]
_chemical_formula_sum '[K2 Rb2 Hg4]'
_cell_volume [350.3332]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.7320 1.0
K K1 2 0.5000 0.0000 0.0220 1.0
Hg Hg2 2 0.0000 0.0000 0.4445 1.0
Hg Hg3 2 0.5000 0.0000 0.3160 1.0
]
|
4.984
|
0.008
|
0.1955
|
0.08
|
Mattergen
|
YAl2Ni
|
data_[Y4Al8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9246]
_cell_length_b [17.8273]
_cell_length_c [4.2159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YAl2Ni]
_chemical_formula_sum '[Y4 Al8 Ni4]'
_cell_volume [294.9638]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.3892 0.2500 1.0
Al Al1 4 0.0000 0.0409 0.2500 1.0
Al Al2 4 0.0000 0.2491 0.7500 1.0
Ni Ni3 4 0.0000 0.1736 0.2500 1.0
]
|
4.539
|
0.076
|
0.178
|
0.76
|
Mattergen
|
TbSm4Tm3
|
data_[Tb2Sm8Tm6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.3646]
_cell_length_b [7.2460]
_cell_length_c [6.2707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TbSm4Tm3]
_chemical_formula_sum '[Tb2 Sm8 Tm6]'
_cell_volume [516.3777]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.3776 0.1493 1.0
Sm Sm1 4 0.2479 0.8726 0.4817 1.0
Sm Sm2 2 0.0000 0.1287 0.6496 1.0
Sm Sm3 2 0.0000 0.8714 0.1433 1.0
Tm Tm4 4 0.2500 0.6212 0.9807 1.0
Tm Tm5 2 0.0000 0.6204 0.6484 1.0
]
|
8.15
|
0.06
|
0.3197
|
0.6
|
Mattergen
|
MnTl2(CuI3)2
|
data_[Mn2Tl4Cu4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2734]
_cell_length_b [8.1358]
_cell_length_c [8.4408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnTl2(CuI3)2]
_chemical_formula_sum '[Mn2 Tl4 Cu4 I12]'
_cell_volume [824.3157]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.5000 1.0
Tl Tl1 4 0.2403 0.5000 0.2136 1.0
Cu Cu2 4 0.0579 0.0000 0.2739 1.0
I I3 8 0.0562 0.2590 0.7883 1.0
I I4 4 0.2416 0.5000 0.6325 1.0
]
|
5.448
|
0.081
|
0.2137
|
0.81
|
Mattergen
|
ZnCu7Au12
|
data_[Zn3Cu21Au36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.7690]
_cell_length_b [11.7690]
_cell_length_c [8.1736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnCu7Au12]
_chemical_formula_sum '[Zn3 Cu21 Au36]'
_cell_volume [980.4351]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0000 1.0
Cu Cu1 18 0.0646 0.2435 0.9174 1.0
Cu Cu2 3 0.0000 0.0000 0.5000 1.0
Au Au3 18 0.0486 0.2042 0.2350 1.0
Au Au4 18 0.0555 0.2471 0.5837 1.0
]
|
14.602
|
0.058
|
0.5728
|
0.58
|
Mattergen
|
K2Cu2SnBr6
|
data_[K4Cu4Sn2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3145]
_cell_length_b [7.8901]
_cell_length_c [7.9445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Cu2SnBr6]
_chemical_formula_sum '[K4 Cu4 Sn2 Br12]'
_cell_volume [720.3189]
_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 0.2333 0.5000 0.2006 1.0
Cu Cu1 4 0.0415 0.0000 0.1920 1.0
Sn Sn2 2 0.0000 0.5000 0.5000 1.0
Br Br3 8 0.0626 0.2490 0.8190 1.0
Br Br4 4 0.2484 0.0000 0.3722 1.0
]
|
3.704
|
0.044
|
0.1453
|
0.44
|
Mattergen
|
Rb2VCoF6
|
data_[Rb8V4Co4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4520]
_cell_length_b [8.4520]
_cell_length_c [8.4520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2VCoF6]
_chemical_formula_sum '[Rb8 V4 Co4 F24]'
_cell_volume [603.7777]
_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 8 0.2500 0.2500 0.2500 1.0
V V1 4 0.0000 0.0000 0.0000 1.0
Co Co2 4 0.0000 0.0000 0.5000 1.0
F F3 24 0.0000 0.0000 0.2484 1.0
]
|
4.343
|
0.065
|
0.1704
|
0.65
|
Mattergen
|
Tm2BeGa3Pt4
|
data_[Tm2Be1Ga3Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.0303]
_cell_length_b [4.0303]
_cell_length_c [10.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Tm2BeGa3Pt4]
_chemical_formula_sum '[Tm2 Be1 Ga3 Pt4]'
_cell_volume [177.6926]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.5000 0.7364 1.0
Be Be1 1 0.5000 0.5000 0.5000 1.0
Ga Ga2 2 0.0000 0.5000 0.1400 1.0
Ga Ga3 1 0.0000 0.0000 0.5000 1.0
Pt Pt4 2 0.0000 0.5000 0.3663 1.0
Pt Pt5 1 0.0000 0.0000 0.0000 1.0
Pt Pt6 1 0.5000 0.5000 0.0000 1.0
]
|
12.489
|
0.092
|
0.4899
|
0.92
|
Mattergen
|
CdPt2Au
|
data_[Cd2Pt4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.1425]
_cell_length_b [4.1425]
_cell_length_c [8.0327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CdPt2Au]
_chemical_formula_sum '[Cd2 Pt4 Au2]'
_cell_volume [137.8461]
_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 2 0.0000 0.5000 0.7500 1.0
Pt Pt1 2 0.0000 0.0000 0.0000 1.0
Pt Pt2 2 0.0000 0.5000 0.2500 1.0
Au Au3 2 0.0000 0.0000 0.5000 1.0
]
|
16.854
|
0.063
|
0.6611
|
0.63
|
Mattergen
|
Na(WO3)4
|
data_[Na2W8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [7.7662]
_cell_length_b [7.7662]
_cell_length_c [7.7662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Na(WO3)4]
_chemical_formula_sum '[Na2 W8 O24]'
_cell_volume [468.4071]
_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
W W1 8 0.2500 0.2500 0.2500 1.0
O O2 24 0.0000 0.2474 0.2474 1.0
]
|
6.738
|
0.001
|
0.2643
|
0.01
|
Mattergen
|
Dy2CuPd
|
data_[Dy2Cu1Pd1]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4781]
_cell_length_b [3.4781]
_cell_length_c [7.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Dy2CuPd]
_chemical_formula_sum '[Dy2 Cu1 Pd1]'
_cell_volume [85.5749]
_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 2 0.0000 0.0000 0.2514 1.0
Cu Cu1 1 0.5000 0.5000 0.0000 1.0
Pd Pd2 1 0.5000 0.5000 0.5000 1.0
]
|
9.605
|
0.041
|
0.3768
|
0.41
|
Mattergen
|
HoBi2H
|
data_[Ho3Bi6H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5685]
_cell_length_b [3.5685]
_cell_length_c [28.3762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HoBi2H]
_chemical_formula_sum '[Ho3 Bi6 H3]'
_cell_volume [312.9401]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 3 0.0000 0.0000 0.6040 1.0
Bi Bi1 3 0.0000 0.0000 0.0342 1.0
Bi Bi2 3 0.0000 0.0000 0.8407 1.0
H H3 3 0.0000 0.0000 0.2713 1.0
]
|
9.295
|
0.098
|
0.3646
|
0.98
|
Mattergen
|
SmMg(ScHg2)2
|
data_[Sm3Mg3Sc6Hg12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9722]
_cell_length_b [4.9722]
_cell_length_c [26.0685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SmMg(ScHg2)2]
_chemical_formula_sum '[Sm3 Mg3 Sc6 Hg12]'
_cell_volume [558.1341]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 3 0.0000 0.0000 0.0000 1.0
Mg Mg1 3 -0.0000 -0.0000 0.5000 1.0
Sc Sc2 6 0.0000 0.0000 0.2431 1.0
Hg Hg3 6 0.0000 0.0000 0.1263 1.0
Hg Hg4 6 0.0000 0.0000 0.3837 1.0
]
|
9.523
|
0.079
|
0.3735
|
0.79
|
Mattergen
|
Li2Ag2PdF6
|
data_[Li4Ag4Pd2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2228]
_cell_length_b [8.7756]
_cell_length_c [6.0820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ag2PdF6]
_chemical_formula_sum '[Li4 Ag4 Pd2 F12]'
_cell_volume [298.1761]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3489 0.5000 1.0
Ag Ag1 4 0.0000 0.1650 0.0000 1.0
Pd Pd2 2 0.0000 0.0000 0.5000 1.0
F F3 8 0.2245 0.1730 0.6840 1.0
F F4 4 0.1755 0.5000 0.7382 1.0
]
|
5.012
|
0.073
|
0.1966
|
0.73
|
Mattergen
|
Pr8GaTe4As3
|
data_[Pr24Ga3Te12As9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.7858]
_cell_length_b [8.7858]
_cell_length_c [22.1309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr8GaTe4As3]
_chemical_formula_sum '[Pr24 Ga3 Te12 As9]'
_cell_volume [1479.4289]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 18 0.0009 0.5004 0.2417 1.0
Pr Pr1 6 0.0000 0.0000 0.2402 1.0
Ga Ga2 3 -0.0000 -0.0000 0.5000 1.0
Te Te3 9 0.0000 0.5000 0.0000 1.0
Te Te4 3 0.0000 0.0000 0.0000 1.0
As As5 9 0.0000 0.5000 0.5000 1.0
]
|
6.506
|
0.071
|
0.2552
|
0.71
|
Mattergen
|
Ho2PdPt
|
data_[Ho2Pd1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5232]
_cell_length_b [3.5232]
_cell_length_c [6.8436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ho2PdPt]
_chemical_formula_sum '[Ho2 Pd1 Pt1]'
_cell_volume [84.9495]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.2461 1.0
Pd Pd1 1 0.5000 0.5000 0.5000 1.0
Pt Pt2 1 0.5000 0.5000 0.0000 1.0
]
|
12.342
|
0.049
|
0.4841
|
0.49
|
Mattergen
|
Ag5(PbO3)2
|
data_[Ag5Pb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.0581]
_cell_length_b [6.0581]
_cell_length_c [6.5339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ag5(PbO3)2]
_chemical_formula_sum '[Ag5 Pb2 O6]'
_cell_volume [207.6679]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 3 0.0000 0.5000 0.0000 1.0
Ag Ag1 2 0.0000 0.0000 0.2287 1.0
Pb Pb2 2 0.3333 0.6667 0.5000 1.0
O O3 6 0.0000 0.3769 0.3082 1.0
]
|
8.394
|
0.0
|
0.3293
|
0.0
|
Mattergen
|
Li3Tl3HgBr8
|
data_[Li9Tl9Hg3Br24]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3011]
_cell_length_b [8.3011]
_cell_length_c [23.0431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Tl3HgBr8]
_chemical_formula_sum '[Li9 Tl9 Hg3 Br24]'
_cell_volume [1375.1367]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.0000 1.0
Tl Tl1 9 0.0000 0.5000 0.5000 1.0
Hg Hg2 3 0.0000 0.0000 0.0000 1.0
Br Br3 18 0.0060 0.5030 0.2668 1.0
Br Br4 6 0.0000 0.0000 0.2675 1.0
]
|
5.339
|
0.048
|
0.2094
|
0.48
|
Mattergen
|
Pr2Zn3Ag5
|
data_[Pr8Zn12Ag20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.5806]
_cell_length_b [13.8566]
_cell_length_c [5.7407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Pr2Zn3Ag5]
_chemical_formula_sum '[Pr8 Zn12 Ag20]'
_cell_volume [841.6472]
_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 8 0.2119 0.3478 0.0000 1.0
Zn Zn1 8 0.0858 0.3454 0.5000 1.0
Zn Zn2 4 0.0000 0.0000 0.2500 1.0
Ag Ag3 8 0.0000 0.1944 0.2500 1.0
Ag Ag4 8 0.1914 0.0743 0.0000 1.0
Ag Ag5 4 0.0000 0.5000 0.2500 1.0
]
|
8.029
|
0.051
|
0.3149
|
0.51
|
Mattergen
|
BaCeAgS3
|
data_[Ba2Ce2Ag2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6754]
_cell_length_b [4.1932]
_cell_length_c [9.2322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCeAgS3]
_chemical_formula_sum '[Ba2 Ce2 Ag2 S6]'
_cell_volume [325.2669]
_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 0.1934 0.2500 0.2353 1.0
Ce Ce1 2 0.3277 0.7500 0.8358 1.0
Ag Ag2 2 0.0913 0.2500 0.5890 1.0
S S3 2 0.1107 0.2500 0.8690 1.0
S S4 2 0.2349 0.7500 0.5166 1.0
S S5 2 0.4428 0.7500 0.1538 1.0
]
|
4.916
|
0.045
|
0.1928
|
0.45
|
Mattergen
|
K3Dy2ScS6
|
data_[K6Dy4Sc2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8999]
_cell_length_b [11.9526]
_cell_length_c [7.6999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Dy2ScS6]
_chemical_formula_sum '[K6 Dy4 Sc2 S12]'
_cell_volume [605.9396]
_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 0.1682 0.5000 1.0
K K1 2 0.0000 0.5000 0.5000 1.0
Dy Dy2 4 0.0000 0.3335 0.0000 1.0
Sc Sc3 2 0.0000 0.0000 0.0000 1.0
S S4 8 0.2268 0.8393 0.1983 1.0
S S5 4 0.2449 0.5000 0.1985 1.0
]
|
3.725
|
0.007
|
0.1461
|
0.07
|
Mattergen
|
NbMo5W2
|
data_[Nb2Mo10W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.3780]
_cell_length_b [6.3780]
_cell_length_c [6.3840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NbMo5W2]
_chemical_formula_sum '[Nb2 Mo10 W4]'
_cell_volume [259.6941]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.5000 1.0
Mo Mo1 8 0.2500 0.2500 0.2500 1.0
Mo Mo2 2 0.0000 0.0000 0.0000 1.0
W W3 4 0.0000 0.5000 0.0000 1.0
]
|
12.025
|
0.0
|
0.4717
|
0.0
|
Mattergen
|
MgSnIr
|
data_[Mg4Sn4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8404]
_cell_length_b [4.5026]
_cell_length_c [6.3898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgSnIr]
_chemical_formula_sum '[Mg4 Sn4 Ir4]'
_cell_volume [254.3417]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1236 0.7500 0.2739 1.0
Sn Sn1 4 0.1537 0.7500 0.7835 1.0
Ir Ir2 4 0.1167 0.2500 0.0179 1.0
]
|
8.755
|
0.005
|
0.3434
|
0.05
|
Mattergen
|
Dy2AsS
|
data_[Dy4As2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.0202]
_cell_length_b [5.7023]
_cell_length_c [8.0175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Dy2AsS]
_chemical_formula_sum '[Dy4 As2 S2]'
_cell_volume [183.7965]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.0000 0.3762 1.0
Dy Dy1 2 0.0000 0.0000 0.8743 1.0
As As2 2 0.0000 0.5000 0.8719 1.0
S S3 2 0.0000 0.5000 0.3775 1.0
]
|
7.806
|
0.003
|
0.3062
|
0.03
|
Mattergen
|
IrPt2Rh
|
data_[Ir2Pt4Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Pt 2.2800 1.3500 0.8050
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1695]
_cell_length_b [2.7793]
_cell_length_c [4.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [IrPt2Rh]
_chemical_formula_sum '[Ir2 Pt4 Rh2]'
_cell_volume [120.5026]
_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
[
Ir Ir0 2 0.2526 0.5000 0.2555 1.0
Pt Pt1 2 0.0036 0.0000 0.0044 1.0
Pt Pt2 2 0.2483 0.0000 0.7480 1.0
Rh Rh3 2 0.4954 0.0000 0.4921 1.0
]
|
18.887
|
0.043
|
0.7408
|
0.43
|
Mattergen
|
KLi2HgI6
|
data_[K4Li8Hg4I24]
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
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.4164]
_cell_length_b [16.0375]
_cell_length_c [9.0684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KLi2HgI6]
_chemical_formula_sum '[K4 Li8 Hg4 I24]'
_cell_volume [1979.8957]
_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 0.1125 0.7500 1.0
Li Li1 8 0.1685 0.4139 0.5894 1.0
Hg Hg2 4 0.0000 0.1760 0.2500 1.0
I I3 8 0.1112 0.2482 0.5666 1.0
I I4 8 0.1191 0.4753 0.8311 1.0
I I5 8 0.1320 0.0632 0.1932 1.0
]
|
3.405
|
0.075
|
0.1336
|
0.75
|
Mattergen
|
LiSiPd2
|
data_[Li4Si4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9505]
_cell_length_b [5.9505]
_cell_length_c [5.9505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiSiPd2]
_chemical_formula_sum '[Li4 Si4 Pd8]'
_cell_volume [210.7027]
_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 0.5000 1.0
Si Si1 4 0.0000 0.0000 0.0000 1.0
Pd Pd2 8 0.2500 0.2500 0.2500 1.0
]
|
7.814
|
0.0
|
0.3065
|
0.0
|
Mattergen
|
DyHoCuPt
|
data_[Dy2Ho2Cu2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4339]
_cell_length_b [3.7889]
_cell_length_c [10.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [DyHoCuPt]
_chemical_formula_sum '[Dy2 Ho2 Cu2 Pt2]'
_cell_volume [174.4356]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.5000 0.0000 0.8610 1.0
Ho Ho1 2 0.0000 0.0000 0.1387 1.0
Cu Cu2 2 0.0000 0.0000 0.4215 1.0
Pt Pt3 2 0.5000 0.0000 0.5788 1.0
]
|
11.158
|
0.018
|
0.4377
|
0.18
|
Mattergen
|
Sr2MgAlPd2
|
data_[Sr8Mg4Al4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.1690]
_cell_length_b [15.8072]
_cell_length_c [6.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Sr2MgAlPd2]
_chemical_formula_sum '[Sr8 Mg4 Al4 Pd8]'
_cell_volume [609.6007]
_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 8 0.2488 0.1703 0.5000 1.0
Mg Mg1 4 0.0000 0.0000 0.2500 1.0
Al Al2 4 0.0000 0.5000 0.2500 1.0
Pd Pd3 8 0.2271 0.5953 0.0000 1.0
]
|
4.787
|
0.025
|
0.1878
|
0.25
|
Mattergen
|
SrEr(PO4)2
|
data_[Sr2Er2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6636]
_cell_length_b [5.4611]
_cell_length_c [7.7232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrEr(PO4)2]
_chemical_formula_sum '[Sr2 Er2 P4 O16]'
_cell_volume [365.4028]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.5000 1.0
Er Er1 2 0.0000 0.0000 0.0000 1.0
P P2 4 0.1415 0.5000 0.2388 1.0
O O3 8 0.0398 0.2662 0.2211 1.0
O O4 4 0.2125 0.5000 0.4228 1.0
O O5 4 0.2382 0.0000 0.9073 1.0
]
|
4.043
|
0.083
|
0.1586
|
0.83
|
Mattergen
|
NiPt2Au
|
data_[Ni1Pt2Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.8371]
_cell_length_b [2.8371]
_cell_length_c [7.5139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [NiPt2Au]
_chemical_formula_sum '[Ni1 Pt2 Au1]'
_cell_volume [60.4800]
_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
[
Ni Ni0 1 0.5000 0.5000 0.7612 1.0
Pt Pt1 1 0.0000 0.0000 0.9786 1.0
Pt Pt2 1 0.5000 0.5000 0.2408 1.0
Au Au3 1 0.0000 0.0000 0.5195 1.0
]
|
17.732
|
0.08
|
0.6955
|
0.8
|
Mattergen
|
Tb5Ho
|
data_[Tb10Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1401]
_cell_length_b [10.6657]
_cell_length_c [6.1658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb5Ho]
_chemical_formula_sum '[Tb10 Ho2]'
_cell_volume [381.3140]
_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 0.1665 0.0000 1.0
Tb Tb1 4 0.0000 0.3335 0.5000 1.0
Tb Tb2 2 0.0000 0.5000 0.0000 1.0
Ho Ho3 2 0.0000 0.0000 0.5000 1.0
]
|
8.357
|
0.023
|
0.3278
|
0.23
|
Mattergen
|
TbTlAgCl6
|
data_[Tb2Tl2Ag2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.8827]
_cell_length_b [6.8827]
_cell_length_c [13.3595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [TbTlAgCl6]
_chemical_formula_sum '[Tb2 Tl2 Ag2 Cl12]'
_cell_volume [548.0772]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.3333 0.6667 0.7500 1.0
Tl Tl1 2 0.0000 0.0000 0.0000 1.0
Ag Ag2 2 0.3333 0.6667 0.2500 1.0
Cl Cl3 12 0.0005 0.3602 0.1367 1.0
]
|
4.144
|
0.047
|
0.1625
|
0.47
|
Mattergen
|
HoI3
|
data_[Ho2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.9446]
_cell_length_b [7.9446]
_cell_length_c [7.5643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [HoI3]
_chemical_formula_sum '[Ho2 I6]'
_cell_volume [413.4666]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.0000 1.0
I I1 6 0.0000 0.3002 0.2500 1.0
]
|
4.383
|
0.031
|
0.1719
|
0.31
|
Mattergen
|
Nd(CuPd)2
|
data_[Nd4Cu8Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0850]
_cell_length_b [4.0850]
_cell_length_c [22.1028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd(CuPd)2]
_chemical_formula_sum '[Nd4 Cu8 Pd8]'
_cell_volume [368.8363]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.3725 1.0
Cu Cu1 4 0.0000 0.0000 0.1803 1.0
Cu Cu2 4 0.0000 0.5000 0.0000 1.0
Pd Pd3 4 0.0000 0.0000 0.0688 1.0
Pd Pd4 4 0.0000 0.5000 0.2500 1.0
]
|
8.719
|
0.098
|
0.342
|
0.98
|
Mattergen
|
KSiIr
|
data_[K2Si2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [4.1457]
_cell_length_b [4.1457]
_cell_length_c [8.9980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KSiIr]
_chemical_formula_sum '[K2 Si2 Ir2]'
_cell_volume [154.6491]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.8178 1.0
Si Si1 2 0.0000 0.5000 0.3657 1.0
Ir Ir2 2 0.0000 0.0000 0.5000 1.0
]
|
5.571
|
0.026
|
0.2185
|
0.26
|
Mattergen
|
BaMgCd6
|
data_[Ba1Mg1Cd6]
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
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9393]
_cell_length_b [4.9393]
_cell_length_c [9.2216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMgCd6]
_chemical_formula_sum '[Ba1 Mg1 Cd6]'
_cell_volume [224.9748]
_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
Mg Mg1 1 0.0000 0.0000 0.5000 1.0
Cd Cd2 4 0.0000 0.5000 0.3307 1.0
Cd Cd3 2 0.5000 0.5000 0.1557 1.0
]
|
6.171
|
0.069
|
0.2421
|
0.69
|
Mattergen
|
La4BiC
|
data_[La16Bi4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5046]
_cell_length_b [6.3527]
_cell_length_c [7.7053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La4BiC]
_chemical_formula_sum '[La16 Bi4 C4]'
_cell_volume [723.1865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.0968 0.4095 0.9516 1.0
La La1 8 0.1883 0.0631 0.6757 1.0
Bi Bi2 4 0.0000 0.1205 0.2500 1.0
C C3 4 0.2500 0.2500 0.0000 1.0
]
|
7.133
|
0.096
|
0.2798
|
0.96
|
Mattergen
|
Sc3Zn2Fe
|
data_[Sc3Zn2Fe1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2224]
_cell_length_b [3.2224]
_cell_length_c [10.2405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc3Zn2Fe]
_chemical_formula_sum '[Sc3 Zn2 Fe1]'
_cell_volume [106.3378]
_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
[
Sc Sc0 2 0.0000 0.0000 0.3554 1.0
Sc Sc1 1 0.0000 0.0000 0.0000 1.0
Zn Zn2 2 0.5000 0.5000 0.1756 1.0
Fe Fe3 1 0.5000 0.5000 0.5000 1.0
]
|
5.021
|
0.029
|
0.1969
|
0.29
|
Mattergen
|
CeZn2Ga5
|
data_[Ce2Zn4Ga10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0598]
_cell_length_b [6.9644]
_cell_length_c [11.0127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CeZn2Ga5]
_chemical_formula_sum '[Ce2 Zn4 Ga10]'
_cell_volume [311.3679]
_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
Zn Zn1 4 0.0000 0.5000 0.2445 1.0
Ga Ga2 8 0.0000 0.1951 0.3685 1.0
Ga Ga3 2 0.0000 0.5000 0.0000 1.0
]
|
6.608
|
0.098
|
0.2592
|
0.98
|
Mattergen
|
NaAlAg
|
data_[Na4Al4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2213]
_cell_length_b [2.9317]
_cell_length_c [8.0274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaAlAg]
_chemical_formula_sum '[Na4 Al4 Ag4]'
_cell_volume [248.6645]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1576 0.5000 0.1161 1.0
Al Al1 4 0.1424 0.5000 0.5088 1.0
Ag Ag2 4 0.0462 0.0000 0.7304 1.0
]
|
4.216
|
0.056
|
0.1654
|
0.56
|
Mattergen
|
BaTl2P2O7
|
data_[Ba3Tl6P6O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.8743]
_cell_length_b [5.8743]
_cell_length_c [22.4583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [BaTl2P2O7]
_chemical_formula_sum '[Ba3 Tl6 P6 O21]'
_cell_volume [671.1541]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.5000 1.0
Tl Tl1 6 0.0000 0.0000 0.3006 1.0
P P2 6 0.0000 0.0000 0.0726 1.0
O O3 18 0.0276 0.2648 0.0908 1.0
O O4 3 0.0000 0.0000 0.0000 1.0
]
|
5.344
|
0.035
|
0.2096
|
0.35
|
Mattergen
|
CsZrAg2F8
|
data_[Cs2Zr2Ag4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7015]
_cell_length_b [7.0289]
_cell_length_c [8.5218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsZrAg2F8]
_chemical_formula_sum '[Cs2 Zr2 Ag4 F16]'
_cell_volume [497.0010]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.5000 1.0
Zr Zr1 2 0.0000 0.0000 0.0000 1.0
Ag Ag2 4 0.0489 0.5000 0.7196 1.0
F F3 8 0.0235 0.2008 0.1784 1.0
F F4 4 0.1527 0.5000 0.5039 1.0
F F5 4 0.2456 0.0000 0.0482 1.0
]
|
3.955
|
0.044
|
0.1551
|
0.44
|
Mattergen
|
ZnSiP2
|
data_[Zn4Si4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.4218]
_cell_length_b [5.4218]
_cell_length_c [10.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [ZnSiP2]
_chemical_formula_sum '[Zn4 Si4 P8]'
_cell_volume [309.7564]
_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 4 0.0000 0.0000 0.0000 1.0
Si Si1 4 0.0000 0.0000 0.5000 1.0
P P2 8 0.2319 0.7500 0.6250 1.0
]
|
3.333
|
0.0
|
0.1307
|
0.0
|
Mattergen
|
Ce3(CoGe)4
|
data_[Ce6Co8Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.3502]
_cell_length_b [7.3502]
_cell_length_c [7.3502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ce3(CoGe)4]
_chemical_formula_sum '[Ce6 Co8 Ge8]'
_cell_volume [397.0924]
_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 6 0.0000 0.0000 0.5000 1.0
Co Co1 8 0.1261 0.1261 0.1261 1.0
Ge Ge2 8 0.1927 0.8073 0.1927 1.0
]
|
7.917
|
0.1
|
0.3105
|
1.0
|
Mattergen
|
BaH4Pd
|
data_[Ba4H16Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7337]
_cell_length_b [5.6971]
_cell_length_c [4.5369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaH4Pd]
_chemical_formula_sum '[Ba4 H16 Pd4]'
_cell_volume [316.7337]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1640 0.0000 0.2307 1.0
H H1 8 0.1297 0.2604 0.6806 1.0
H H2 4 0.0000 0.3163 0.0000 1.0
Pd Pd3 4 0.0754 0.5000 0.8068 1.0
H H4 4 0.1857 0.5000 0.1218 1.0
]
|
5.196
|
0.091
|
0.2038
|
0.91
|
Mattergen
|
Li5HfO5
|
data_[Li10Hf2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8896]
_cell_length_b [4.1299]
_cell_length_c [5.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5HfO5]
_chemical_formula_sum '[Li10 Hf2 O10]'
_cell_volume [229.0547]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1881 0.5000 0.8632 1.0
Li Li1 4 0.2121 0.5000 0.3429 1.0
Li Li2 2 0.0000 0.0000 0.5000 1.0
Hf Hf3 2 0.0000 0.0000 0.0000 1.0
O O4 4 0.1485 0.0000 0.8212 1.0
O O5 4 0.1631 0.0000 0.3260 1.0
O O6 2 0.0000 0.5000 0.0000 1.0
]
|
4.251
|
0.043
|
0.1667
|
0.43
|
Mattergen
|
Pr4NiCl5
|
data_[Pr8Ni2Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6271]
_cell_length_b [3.9874]
_cell_length_c [8.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr4NiCl5]
_chemical_formula_sum '[Pr8 Ni2 Cl10]'
_cell_volume [609.0226]
_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 0.0023 0.0000 0.7756 1.0
Pr Pr1 4 0.1564 0.5000 0.1101 1.0
Ni Ni2 2 0.0000 0.5000 0.0000 1.0
Cl Cl3 4 0.1639 0.0000 0.3566 1.0
Cl Cl4 4 0.1718 0.0000 0.8668 1.0
Cl Cl5 2 0.0000 0.5000 0.5000 1.0
]
|
4.36
|
0.0
|
0.171
|
0.0
|
Mattergen
|
KLaO2
|
data_[K3La3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7015]
_cell_length_b [3.7015]
_cell_length_c [19.4004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KLaO2]
_chemical_formula_sum '[K3 La3 O6]'
_cell_volume [230.1982]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.5045 1.0
La La1 3 0.0000 0.0000 0.3329 1.0
O O2 3 0.0000 0.0000 0.7275 1.0
O O3 3 0.0000 0.0000 0.9351 1.0
]
|
4.545
|
0.048
|
0.1783
|
0.48
|
Mattergen
|
CoPt2
|
data_[Co4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8315]
_cell_length_b [11.5979]
_cell_length_c [3.8681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CoPt2]
_chemical_formula_sum '[Co4 Pt8]'
_cell_volume [171.8903]
_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
[
Co Co0 4 0.0000 0.0794 0.7500 1.0
Pt Pt1 4 0.0000 0.2541 0.2500 1.0
Pt Pt2 4 0.0000 0.4217 0.7500 1.0
]
|
17.354
|
0.02
|
0.6807
|
0.2
|
Mattergen
|
Ti2SnIr2
|
data_[Ti4Sn2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.5188]
_cell_length_b [7.5188]
_cell_length_c [2.9909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti2SnIr2]
_chemical_formula_sum '[Ti4 Sn2 Ir4]'
_cell_volume [169.0853]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1590 0.6590 0.5000 1.0
Sn Sn1 2 0.0000 0.0000 0.0000 1.0
Ir Ir2 4 0.1332 0.3668 0.0000 1.0
]
|
11.763
|
0.008
|
0.4614
|
0.08
|
Mattergen
|
TbAl2Pt3
|
data_[Tb4Al8Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.9252]
_cell_length_b [8.0146]
_cell_length_c [5.4879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbAl2Pt3]
_chemical_formula_sum '[Tb4 Al8 Pt12]'
_cell_volume [436.5424]
_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
[
Tb Tb0 4 0.0000 0.3341 0.2500 1.0
Al Al1 8 0.2165 0.0000 0.0000 1.0
Pt Pt2 8 0.1550 0.3018 0.7500 1.0
Pt Pt3 4 0.0000 0.0206 0.7500 1.0
]
|
12.144
|
0.093
|
0.4763
|
0.93
|
Mattergen
|
Rb3Na(CoBr4)2
|
data_[Rb3Na1Co2Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.7945]
_cell_length_b [7.7945]
_cell_length_c [9.7524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3Na(CoBr4)2]
_chemical_formula_sum '[Rb3 Na1 Co2 Br8]'
_cell_volume [513.1249]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.3703 1.0
Rb Rb1 1 0.0000 0.0000 0.0000 1.0
Na Na2 1 0.0000 0.0000 0.5000 1.0
Co Co3 2 0.3333 0.6667 0.7848 1.0
Br Br4 6 0.1684 0.3368 0.6896 1.0
Br Br5 2 0.3333 0.6667 0.0256 1.0
]
|
3.354
|
0.024
|
0.1316
|
0.24
|
Mattergen
|
Hf2H2C
|
data_[Hf2H2C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3095]
_cell_length_b [3.3095]
_cell_length_c [5.4073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Hf2H2C]
_chemical_formula_sum '[Hf2 H2 C1]'
_cell_volume [51.2899]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.3333 0.6667 0.7664 1.0
H H1 2 0.3333 0.6667 0.3864 1.0
C C2 1 0.0000 0.0000 0.0000 1.0
]
|
12.012
|
0.0
|
0.4712
|
0.0
|
Mattergen
|
Ba8As3SeBr4
|
data_[Ba24As9Se3Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.5729]
_cell_length_b [9.5729]
_cell_length_c [23.7177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba8As3SeBr4]
_chemical_formula_sum '[Ba24 As9 Se3 Br12]'
_cell_volume [1882.2944]
_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 18 0.0058 0.5029 0.2598 1.0
Ba Ba1 6 0.0000 0.0000 0.2595 1.0
As As2 9 0.0000 0.5000 0.0000 1.0
Se Se3 3 0.0000 0.0000 0.0000 1.0
Br Br4 9 0.0000 0.5000 0.5000 1.0
Br Br5 3 -0.0000 -0.0000 0.5000 1.0
]
|
4.557
|
0.021
|
0.1787
|
0.21
|
Mattergen
|
Ce2GeP3Rh4
|
data_[Ce2Ge1P3Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1463]
_cell_length_b [4.1463]
_cell_length_c [9.8883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ce2GeP3Rh4]
_chemical_formula_sum '[Ce2 Ge1 P3 Rh4]'
_cell_volume [169.9954]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.5000 0.7500 1.0
Ge Ge1 1 0.5000 0.5000 0.5000 1.0
P P2 2 0.0000 0.5000 0.1361 1.0
P P3 1 0.0000 0.0000 0.5000 1.0
Rh Rh4 2 0.0000 0.5000 0.3717 1.0
Rh Rh5 1 0.0000 0.0000 0.0000 1.0
Rh Rh6 1 0.5000 0.5000 0.0000 1.0
]
|
8.375
|
0.024
|
0.3285
|
0.24
|
Mattergen
|
LiCaLaIr
|
data_[Li4Ca4La4Ir4]
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
La 1.1000 1.9500 1.1720
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1686]
_cell_length_b [7.1686]
_cell_length_c [7.1686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiCaLaIr]
_chemical_formula_sum '[Li4 Ca4 La4 Ir4]'
_cell_volume [368.3812]
_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
Ca Ca1 4 0.2500 0.2500 0.2500 1.0
La La2 4 0.2500 0.2500 0.7500 1.0
Ir Ir3 4 0.0000 0.0000 0.5000 1.0
]
|
6.818
|
0.065
|
0.2674
|
0.65
|
Mattergen
|
Sc4GaHgAu2
|
data_[Sc12Ga3Hg3Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8540]
_cell_length_b [4.8540]
_cell_length_c [23.8049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc4GaHgAu2]
_chemical_formula_sum '[Sc12 Ga3 Hg3 Au6]'
_cell_volume [485.7375]
_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
[
Sc Sc0 6 0.0000 0.0000 0.1270 1.0
Sc Sc1 6 0.0000 0.0000 0.3773 1.0
Ga Ga2 3 -0.0000 -0.0000 0.5000 1.0
Hg Hg3 3 0.0000 0.0000 0.0000 1.0
Au Au4 6 0.0000 0.0000 0.2483 1.0
]
|
8.657
|
0.015
|
0.3396
|
0.15
|
Mattergen
|
Rb2GaAu
|
data_[Rb8Ga4Au4]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [13.2533]
_cell_length_b [13.2533]
_cell_length_c [4.8621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Rb2GaAu]
_chemical_formula_sum '[Rb8 Ga4 Au4]'
_cell_volume [854.0306]
_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 8 0.0658 0.2500 0.1250 1.0
Ga Ga1 4 0.0000 0.0000 0.5000 1.0
Au Au2 4 0.0000 0.0000 0.0000 1.0
]
|
3.404
|
0.074
|
0.1335
|
0.74
|
Mattergen
|
Cs3Ce2PrS6
|
data_[Cs6Ce4Pr2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4078]
_cell_length_b [12.8227]
_cell_length_c [8.4302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Ce2PrS6]
_chemical_formula_sum '[Cs6 Ce4 Pr2 S12]'
_cell_volume [764.5428]
_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 0.1660 0.5000 1.0
Cs Cs1 2 0.0000 0.5000 0.5000 1.0
Ce Ce2 4 0.0000 0.3334 0.0000 1.0
Pr Pr3 2 0.0000 0.0000 0.0000 1.0
S S4 8 0.2295 0.1677 0.1856 1.0
S S5 4 0.2264 0.5000 0.1853 1.0
]
|
4.397
|
0.02
|
0.1725
|
0.2
|
Mattergen
|
SrLiMgTl2
|
data_[Sr2Li2Mg2Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [5.5754]
_cell_length_b [7.3913]
_cell_length_c [6.7695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [SrLiMgTl2]
_chemical_formula_sum '[Sr2 Li2 Mg2 Tl4]'
_cell_volume [278.9672]
_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 0.2500 0.5000 0.2215 1.0
Li Li1 2 0.0000 0.0000 0.0000 1.0
Mg Mg2 2 0.2500 0.0000 0.3749 1.0
Tl Tl3 4 0.2500 0.2464 0.7263 1.0
]
|
6.281
|
0.094
|
0.2464
|
0.94
|
Mattergen
|
Li2TmTl2
|
data_[Li4Tm2Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.3546]
_cell_length_b [8.3546]
_cell_length_c [3.1449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Li2TmTl2]
_chemical_formula_sum '[Li4 Tm2 Tl4]'
_cell_volume [219.5131]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1156 0.6156 0.0000 1.0
Tm Tm1 2 0.0000 0.0000 0.0000 1.0
Tl Tl2 4 0.1828 0.3172 0.5000 1.0
]
|
8.95
|
0.078
|
0.3511
|
0.78
|
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