Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
---|---|---|---|
ALEX_PBE
|
agm002599389
|
Zn3SiNi
|
data_[Zn3Si1Ni1]
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
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5163]
_cell_length_b [4.5163]
_cell_length_c [4.5163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Zn3SiNi]
_chemical_formula_sum '[Zn3 Si1 Ni1]'
_cell_volume [92.1158]
_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
[
Zn Zn0 3 0.0000 0.0000 0.5000 1
Si Si1 1 0.5000 0.5000 0.5000 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm001470981
|
AlSbCO2
|
data_[Al1Sb1C1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0179]
_cell_length_b [4.0179]
_cell_length_c [3.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AlSbCO2]
_chemical_formula_sum '[Al1 Sb1 C1 O2]'
_cell_volume [61.1139]
_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
[
Al Al0 1 0.0000 0.0000 0.5000 1
Sb Sb1 1 0.5000 0.5000 0.5000 1
C C2 1 0.0000 0.0000 0.0000 1
O O3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003736002
|
Zn4AgPd
|
data_[Zn8Ag2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.5106]
_cell_length_b [8.8549]
_cell_length_c [4.5263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zn4AgPd]
_chemical_formula_sum '[Zn8 Ag2 Pd2]'
_cell_volume [180.7843]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.1652 0.0000 1
Zn Zn1 4 0.0000 0.3299 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.0000 1
Pd Pd3 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001442617
|
Mn2CoAgC
|
data_[Mn2Co1Ag1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8847]
_cell_length_b [4.8847]
_cell_length_c [4.6362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mn2CoAgC]
_chemical_formula_sum '[Mn2 Co1 Ag1 C1]'
_cell_volume [110.6189]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.0000 1
Co Co1 1 0.0000 0.0000 0.5000 1
Ag Ag2 1 0.0000 0.0000 0.0000 1
C C3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005038188
|
UTaTiC3
|
data_[U2Ta2Ti2C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5850]
_cell_length_b [3.2296]
_cell_length_c [8.4015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [UTaTiC3]
_chemical_formula_sum '[U2 Ta2 Ti2 C6]'
_cell_volume [147.9667]
_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
[
U U0 2 0.3505 0.7500 0.7994 1
Ta Ta1 2 0.1318 0.7500 0.1405 1
Ti Ti2 2 0.2246 0.2500 0.4502 1
C C3 2 0.0447 0.2500 0.6539 1
C C4 2 0.2598 0.2500 0.0059 1
C C5 2 0.4466 0.7500 0.3388 1
]
|
ALEX_SCAN
|
agm001711428
|
KInSbI2
|
data_[K1In1Sb1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.3473]
_cell_length_b [6.3473]
_cell_length_c [6.2826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KInSbI2]
_chemical_formula_sum '[K1 In1 Sb1 I2]'
_cell_volume [253.1117]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
In In1 1 0.5000 0.5000 0.5000 1
Sb Sb2 1 0.0000 0.0000 0.5000 1
I I3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001330824
|
ErCdHgPb
|
data_[Er4Cd4Hg4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4262]
_cell_length_b [7.4262]
_cell_length_c [7.4262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErCdHgPb]
_chemical_formula_sum '[Er4 Cd4 Hg4 Pb4]'
_cell_volume [409.5419]
_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
Cd Cd1 4 0.0000 0.0000 0.0000 1
Hg Hg2 4 0.2500 0.2500 0.2500 1
Pb Pb3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_SCAN
|
agm004198105
|
Ag2MoRu
|
data_[Ag4Mo2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [2.9257]
_cell_length_b [4.3916]
_cell_length_c [9.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ag2MoRu]
_chemical_formula_sum '[Ag4 Mo2 Ru2]'
_cell_volume [123.4616]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.2467 1
Mo Mo1 2 0.0000 0.5000 0.5000 1
Ru Ru2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003174986
|
LiZn2Cd
|
data_[Li1Zn2Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.7034]
_cell_length_b [4.1793]
_cell_length_c [4.3158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [LiZn2Cd]
_chemical_formula_sum '[Li1 Zn2 Cd1]'
_cell_volume [66.7986]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.0000 0.5000 0.5000 1
Zn Zn2 1 0.5000 0.0000 0.5000 1
Cd Cd3 1 0.5000 0.5000 0.0000 1
]
|
ALEX_SCAN
|
agm003283652
|
TeAsBr
|
data_[Te2As2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4825]
_cell_length_b [3.9183]
_cell_length_c [6.8107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TeAsBr]
_chemical_formula_sum '[Te2 As2 Br2]'
_cell_volume [172.9006]
_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
[
Te Te0 2 0.2452 0.2500 0.4099 1
As As1 2 0.4957 0.7500 0.2627 1
Br Br2 2 0.2390 0.7500 0.9057 1
]
|
ALEX_PBE
|
agm005010622
|
YMgCdHg2
|
data_[Y1Mg1Cd1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.9608]
_cell_length_b [4.9608]
_cell_length_c [6.0633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [YMgCdHg2]
_chemical_formula_sum '[Y1 Mg1 Cd1 Hg2]'
_cell_volume [129.2235]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0166 1
Mg Mg1 1 0.3333 0.6667 0.6638 1
Cd Cd2 1 0.6667 0.3333 0.3258 1
Hg Hg3 1 0.3333 0.6667 0.1960 1
Hg Hg4 1 0.6667 0.3333 0.7978 1
]
|
ALEX_PBE
|
agm002378688
|
CdPOs
|
data_[Cd4P4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [3.9812]
_cell_length_b [3.9812]
_cell_length_c [13.4330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [CdPOs]
_chemical_formula_sum '[Cd4 P4 Os4]'
_cell_volume [212.9159]
_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
[
Cd Cd0 4 0.0000 0.0000 0.7520 1
P P1 4 0.0000 0.0000 0.1682 1
Os Os2 4 0.0000 0.0000 0.3368 1
]
|
ALEX_PBE
|
agm005816962
|
Pr2Er2Tm
|
data_[Pr2Er2Tm1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5804]
_cell_length_b [3.5804]
_cell_length_c [14.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pr2Er2Tm]
_chemical_formula_sum '[Pr2 Er2 Tm1]'
_cell_volume [162.7567]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.3333 0.6667 0.3923 1
Er Er1 2 0.3333 0.6667 0.8081 1
Tm Tm2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003024588
|
Ti(ReGe)2
|
data_[Ti2Re4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Re 1.9000 1.3500 0.7125
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1114]
_cell_length_b [7.1114]
_cell_length_c [3.0452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti(ReGe)2]
_chemical_formula_sum '[Ti2 Re4 Ge4]'
_cell_volume [154.0006]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Re Re1 4 0.1475 0.6475 0.5000 1
Ge Ge2 4 0.1491 0.3509 0.0000 1
]
|
ALEX_PBE
|
agm004587113
|
Cs2Sm(NpS3)2
|
data_[Cs4Sm2Np4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sm 1.1700 1.8500 1.2290
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0592]
_cell_length_b [12.2690]
_cell_length_c [8.5509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Sm(NpS3)2]
_chemical_formula_sum '[Cs4 Sm2 Np4 S12]'
_cell_volume [713.2750]
_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 0.1649 0.5000 1
Sm Sm1 2 0.0000 0.0000 0.0000 1
Np Np2 4 0.0000 0.3341 0.0000 1
S S3 8 0.2275 0.1722 0.1756 1
S S4 4 0.2159 0.5000 0.1764 1
]
|
ALEX_SCAN
|
agm001599872
|
BaLiIn2W
|
data_[Ba1Li1In2W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9587]
_cell_length_b [4.9587]
_cell_length_c [5.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaLiIn2W]
_chemical_formula_sum '[Ba1 Li1 In2 W1]'
_cell_volume [123.6023]
_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 0.5000 0.5000 0.5000 1
Li Li1 1 0.0000 0.0000 0.0000 1
In In2 2 0.0000 0.5000 0.0000 1
W W3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004915369
|
PmTl(PbCl4)2
|
data_[Pm1Tl1Pb2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6434]
_cell_length_b [8.9952]
_cell_length_c [6.9187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [PmTl(PbCl4)2]
_chemical_formula_sum '[Pm1 Tl1 Pb2 Cl8]'
_cell_volume [413.4198]
_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
[
Pm Pm0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.0000 0.5000 0.0000 1
Pb Pb2 2 0.5000 0.2526 0.5000 1
Cl Cl3 4 0.2330 0.2173 0.1632 1
Cl Cl4 2 0.2509 0.0000 0.6837 1
Cl Cl5 2 0.2785 0.5000 0.6356 1
]
|
OQMD
|
1456671
|
VPbN2O
|
data_[V4Pb4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6944]
_cell_length_b [7.7105]
_cell_length_c [5.4818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VPbN2O]
_chemical_formula_sum '[V4 Pb4 N8 O4]'
_cell_volume [231.9960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2500 0.2500 0.5000 1
Pb Pb1 4 0.2378 0.0000 0.9938 1
N N2 4 0.0000 0.2089 0.0000 1
N N3 4 0.2448 0.0000 0.5726 1
O O4 4 0.0000 0.2951 0.5000 1
]
|
ALEX_PBE
|
agm005458407
|
MgInRh4
|
data_[Mg4In4Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.3508]
_cell_length_b [7.3508]
_cell_length_c [7.3508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgInRh4]
_chemical_formula_sum '[Mg4 In4 Rh16]'
_cell_volume [397.2030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
In In1 4 0.2500 0.2500 0.2500 1
Rh Rh2 16 0.1250 0.3750 0.8750 1
]
|
ALEX_PBE
|
agm001075047
|
Ga2Pd4S
|
data_[Ga4Pd8S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4868]
_cell_length_b [4.4868]
_cell_length_c [13.0489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ga2Pd4S]
_chemical_formula_sum '[Ga4 Pd8 S2]'
_cell_volume [262.6988]
_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
[
Ga Ga0 4 0.0000 0.0000 0.3633 1
Pd Pd1 4 0.0000 0.0000 0.1787 1
Pd Pd2 4 0.0000 0.5000 0.0000 1
S S3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005563153
|
Pr2Nd2Dy5
|
data_[Pr4Nd4Dy10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7612]
_cell_length_b [3.5149]
_cell_length_c [9.8858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Nd2Dy5]
_chemical_formula_sum '[Pr4 Nd4 Dy10]'
_cell_volume [610.0620]
_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 0.1643 0.0000 0.7236 1
Nd Nd1 4 0.0054 0.5000 0.1880 1
Dy Dy2 4 0.1715 0.5000 0.0402 1
Dy Dy3 4 0.1744 0.0000 0.3664 1
Dy Dy4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002630278
|
ZrIn3Te
|
data_[Zr1In3Te1]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6453]
_cell_length_b [5.6453]
_cell_length_c [5.6453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZrIn3Te]
_chemical_formula_sum '[Zr1 In3 Te1]'
_cell_volume [179.9104]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.5000 0.5000 0.5000 1
In In1 3 0.0000 0.0000 0.5000 1
Te Te2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003595364
|
Hf(SiNi)4
|
data_[Hf2Si8Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [5.5584]
_cell_length_b [5.5584]
_cell_length_c [7.6343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Hf(SiNi)4]
_chemical_formula_sum '[Hf2 Si8 Ni8]'
_cell_volume [235.8662]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.0000 1
Si Si1 8 0.0000 0.2817 0.6956 1
Ni Ni2 8 0.0000 0.2746 0.3992 1
]
|
ALEX_PBE
|
agm002462873
|
CuAs3Ir
|
data_[Cu1As3Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5642]
_cell_length_b [4.5642]
_cell_length_c [4.5642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CuAs3Ir]
_chemical_formula_sum '[Cu1 As3 Ir1]'
_cell_volume [95.0791]
_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
[
Cu Cu0 1 0.0000 0.0000 0.0000 1
As As1 3 0.0000 0.0000 0.5000 1
Ir Ir2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm002830735
|
YIn2Fe
|
data_[Y4In8Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.1755]
_cell_length_b [4.1755]
_cell_length_c [21.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [YIn2Fe]
_chemical_formula_sum '[Y4 In8 Fe4]'
_cell_volume [366.9544]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
In In1 8 0.2281 0.2500 0.6250 1
Fe Fe2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004404880
|
KTa2Mo
|
data_[K2Ta4Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9823]
_cell_length_b [5.6507]
_cell_length_c [10.4453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KTa2Mo]
_chemical_formula_sum '[K2 Ta4 Mo2]'
_cell_volume [176.0245]
_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
Ta Ta1 4 0.0000 0.5000 0.2062 1
Mo Mo2 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001633715
|
Hf2ZrCdO
|
data_[Hf2Zr1Cd1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3801]
_cell_length_b [4.3801]
_cell_length_c [4.6906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Hf2ZrCdO]
_chemical_formula_sum '[Hf2 Zr1 Cd1 O1]'
_cell_volume [89.9899]
_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 0.0000 0.5000 0.0000 1
Zr Zr1 1 0.0000 0.0000 0.5000 1
Cd Cd2 1 0.5000 0.5000 0.5000 1
O O3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005899649
|
FePd5Pt2
|
data_[Fe2Pd10Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.5775]
_cell_length_b [11.1804]
_cell_length_c [3.8815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [FePd5Pt2]
_chemical_formula_sum '[Fe2 Pd10 Pt4]'
_cell_volume [242.0443]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.5000 0.0000 1
Pd Pd1 4 0.0006 0.7451 0.0000 1
Pd Pd2 4 0.2477 0.3768 0.5000 1
Pd Pd3 2 0.0000 0.0000 0.0000 1
Pt Pt4 4 0.2449 0.6213 0.5000 1
]
|
ALEX_PBE
|
agm005960489
|
Nd5ErTm3
|
data_[Nd20Er4Tm12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.9787]
_cell_length_b [6.3114]
_cell_length_c [11.7609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd5ErTm3]
_chemical_formula_sum '[Nd20 Er4 Tm12]'
_cell_volume [1239.7225]
_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 8 0.1369 0.3357 0.1606 1
Nd Nd1 8 0.1807 0.1692 0.8298 1
Nd Nd2 4 0.0000 0.4010 0.7500 1
Er Er3 4 0.0000 0.1067 0.2500 1
Tm Tm4 8 0.1757 0.2198 0.5263 1
Tm Tm5 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005919294
|
RbN4O
|
data_[Rb2N8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5604]
_cell_length_b [4.3371]
_cell_length_c [10.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbN4O]
_chemical_formula_sum '[Rb2 N8 O2]'
_cell_volume [241.9910]
_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 0.2506 0.7500 0.1758 1
N N1 4 0.1626 0.0063 0.6550 1
N N2 2 0.2495 0.2500 0.9742 1
N N3 2 0.2972 0.2500 0.6462 1
O O4 2 0.3153 0.7500 0.6457 1
]
|
ALEX_PBE
|
agm006076424
|
Tb5PmTm12
|
data_[Tb10Pm2Tm24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pm 1.1300 1.8500 1.1100
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.9681]
_cell_length_b [14.9433]
_cell_length_c [14.9187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Tb5PmTm12]
_chemical_formula_sum '[Tb10 Pm2 Tm24]'
_cell_volume [1107.5598]
_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 0.1667 0.5000 1
Tb Tb1 4 0.0000 0.3326 0.0000 1
Tb Tb2 2 0.0000 0.5000 0.5000 1
Pm Pm3 2 0.0000 0.0000 0.0000 1
Tm Tm4 8 0.0000 0.1669 0.1683 1
Tm Tm5 8 0.0000 0.3333 0.3331 1
Tm Tm6 4 0.0000 0.0000 0.3328 1
Tm Tm7 4 0.0000 0.5000 0.1685 1
]
|
ALEX_PBE
|
agm004223308
|
FeCoPb2
|
data_[Fe2Co2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9413]
_cell_length_b [3.9413]
_cell_length_c [9.9910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [FeCoPb2]
_chemical_formula_sum '[Fe2 Co2 Pb4]'
_cell_volume [155.2018]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.5000 0.2500 1
Co Co1 2 0.0000 0.0000 0.5000 1
Pb Pb2 2 0.0000 0.0000 0.0000 1
Pb Pb3 2 0.0000 0.5000 0.7500 1
]
|
QE_TB
|
JQE-260545
|
BeSn
|
data_[Be2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7551]
_cell_length_b [5.3105]
_cell_length_c [3.7551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BeSn]
_chemical_formula_sum '[Be2 Sn2]'
_cell_volume [74.8809]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.0000 0.0200 1
Sn Sn1 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004045559
|
BaYCo2
|
data_[Ba2Y2Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7450]
_cell_length_b [3.9823]
_cell_length_c [7.3229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaYCo2]
_chemical_formula_sum '[Ba2 Y2 Co4]'
_cell_volume [231.3794]
_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 0.5000 1
Y Y1 2 0.0000 0.5000 0.0000 1
Co Co2 4 0.2499 0.5000 0.9395 1
]
|
ALEX_PBE
|
agm003300264
|
Nb8V
|
data_[Nb16V2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.8740]
_cell_length_b [9.8740]
_cell_length_c [3.2814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nb8V]
_chemical_formula_sum '[Nb16 V2]'
_cell_volume [319.9264]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.0000 0.3307 0.0000 1
Nb Nb1 8 0.1621 0.1621 0.5000 1
V V2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005065392
|
PaGaPbO5
|
data_[Pa4Ga4Pb4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2587]
_cell_length_b [9.7869]
_cell_length_c [8.0729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PaGaPbO5]
_chemical_formula_sum '[Pa4 Ga4 Pb4 O20]'
_cell_volume [524.1401]
_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
[
Pa Pa0 4 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.3175 0.2500 1
Pb Pb2 4 0.0000 0.3323 0.7500 1
O O3 8 0.1043 0.2058 0.1194 1
O O4 8 0.1887 0.4386 0.4088 1
O O5 4 0.0000 0.0810 0.7500 1
]
|
ALEX_PBE
|
agm004258370
|
CaTlRh2
|
data_[Ca1Tl1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.1022]
_cell_length_b [4.2841]
_cell_length_c [5.7457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaTlRh2]
_chemical_formula_sum '[Ca1 Tl1 Rh2]'
_cell_volume [76.3600]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.7801 1
Tl Tl1 1 0.0000 0.0000 0.4675 1
Rh Rh2 1 0.0000 0.0000 0.9958 1
Rh Rh3 1 0.5000 0.5000 0.2565 1
]
|
ALEX_PBE
|
agm003849149
|
Li2BeCl
|
data_[Li4Be2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.0633]
_cell_length_b [3.1918]
_cell_length_c [14.2115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li2BeCl]
_chemical_formula_sum '[Li4 Be2 Cl2]'
_cell_volume [138.9548]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.9368 1
Li Li1 2 0.0000 0.5000 0.7200 1
Be Be2 2 0.0000 0.0000 0.5481 1
Cl Cl3 2 0.0000 0.5000 0.2950 1
]
|
ALEX_PBE
|
agm002979461
|
Ga(TcOs)2
|
data_[Ga2Tc4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.5449]
_cell_length_b [7.5449]
_cell_length_c [2.7781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ga(TcOs)2]
_chemical_formula_sum '[Ga2 Tc4 Os4]'
_cell_volume [158.1455]
_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
[
Ga Ga0 2 0.0000 0.0000 0.0000 1
Tc Tc1 4 0.1639 0.6639 0.5000 1
Os Os2 4 0.1261 0.3739 0.0000 1
]
|
ALEX_PBE
|
agm005034996
|
Tb3GaSCl
|
data_[Tb6Ga2S2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4831]
_cell_length_b [3.8358]
_cell_length_c [9.7164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tb3GaSCl]
_chemical_formula_sum '[Tb6 Ga2 S2 Cl2]'
_cell_volume [302.5414]
_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 0.1593 0.7500 0.9842 1
Tb Tb1 2 0.1732 0.7500 0.5993 1
Tb Tb2 2 0.3428 0.2500 0.3374 1
Ga Ga3 2 0.0450 0.7500 0.2604 1
S S4 2 0.4109 0.2500 0.6309 1
Cl Cl5 2 0.3917 0.2500 0.0687 1
]
|
ALEX_PBE
|
agm005110025
|
Er2SnS
|
data_[Er6Sn3S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7371]
_cell_length_b [3.7371]
_cell_length_c [23.8651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Er2SnS]
_chemical_formula_sum '[Er6 Sn3 S3]'
_cell_volume [288.6432]
_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
[
Er Er0 3 0.0000 0.0000 0.7339 1
Er Er1 3 0.0000 0.0000 0.9328 1
Sn Sn2 3 0.0000 0.0000 0.5008 1
S S3 3 0.0000 0.0000 0.3325 1
]
|
ALEX_PBE
|
agm003007362
|
Cs2SrP2
|
data_[Cs4Sr2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.7381]
_cell_length_b [7.7381]
_cell_length_c [5.9503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Cs2SrP2]
_chemical_formula_sum '[Cs4 Sr2 P4]'
_cell_volume [356.2934]
_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 0.1699 0.6699 0.5000 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1016 0.3984 0.0000 1
]
|
ALEX_PBE
|
agm004173791
|
TlCdPt2
|
data_[Tl2Cd2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6174]
_cell_length_b [2.9897]
_cell_length_c [4.9193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCdPt2]
_chemical_formula_sum '[Tl2 Cd2 Pt4]'
_cell_volume [151.3210]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.4777 0.0000 0.4317 1
Cd Cd1 2 0.2712 0.0000 0.8200 1
Pt Pt2 2 0.0210 0.0000 0.9463 1
Pt Pt3 2 0.2302 0.5000 0.3019 1
]
|
ALEX_PBE
|
agm004454709
|
ZrSi
|
data_[Zr6Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.6618]
_cell_length_b [15.8902]
_cell_length_c [3.0384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ZrSi]
_chemical_formula_sum '[Zr6 Si6]'
_cell_volume [225.0758]
_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
[
Zr Zr0 4 0.0000 0.1662 0.0000 1
Zr Zr1 2 0.0000 0.5000 0.5000 1
Si Si2 4 0.0000 0.3230 0.5000 1
Si Si3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm004235273
|
CrFe2Ag
|
data_[Cr2Fe4Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4900]
_cell_length_b [2.5755]
_cell_length_c [4.6312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrFe2Ag]
_chemical_formula_sum '[Cr2 Fe4 Ag2]'
_cell_volume [99.7072]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.2437 0.5000 0.7281 1
Ag Ag2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm002778889
|
PPdCl2
|
data_[P3Pd3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1580]
_cell_length_b [3.1580]
_cell_length_c [25.9549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PPdCl2]
_chemical_formula_sum '[P3 Pd3 Cl6]'
_cell_volume [224.1679]
_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
[
P P0 3 -0.0000 -0.0000 0.5000 1
Pd Pd1 3 0.0000 0.0000 0.0000 1
Cl Cl2 6 0.0000 0.0000 0.0886 1
]
|
ALEX_SCAN
|
agm002231253
|
UClO
|
data_[U6Cl6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8029]
_cell_length_b [3.8029]
_cell_length_c [28.7942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [UClO]
_chemical_formula_sum '[U6 Cl6 O6]'
_cell_volume [360.6298]
_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
[
U U0 6 0.0000 0.0000 0.2148 1
Cl Cl1 6 0.0000 0.0000 0.3888 1
O O2 6 0.0000 0.0000 0.1355 1
]
|
ALEX_PBE
|
agm003611713
|
CeYCo
|
data_[Ce2Y2Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8300]
_cell_length_b [4.0726]
_cell_length_c [6.2933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeYCo]
_chemical_formula_sum '[Ce2 Y2 Co2]'
_cell_volume [142.5095]
_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 0.0026 0.7500 0.1899 1
Y Y1 2 0.4408 0.7500 0.7106 1
Co Co2 2 0.1323 0.2500 0.4412 1
]
|
ALEX_PBE
|
agm001811285
|
CeCd2Pd
|
data_[Ce1Cd2Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3492]
_cell_length_b [3.3492]
_cell_length_c [7.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CeCd2Pd]
_chemical_formula_sum '[Ce1 Cd2 Pd1]'
_cell_volume [87.7788]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.5000 0.5000 0.5000 1
Cd Cd1 2 0.0000 0.0000 0.1993 1
Pd Pd2 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003491440
|
Ho(ThPd3)2
|
data_[Ho2Th4Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Th 1.3000 1.8000 1.0800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.2312]
_cell_length_b [14.9263]
_cell_length_c [3.5940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ho(ThPd3)2]
_chemical_formula_sum '[Ho2 Th4 Pd12]'
_cell_volume [387.9222]
_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
Th Th1 4 0.0000 0.3396 0.0000 1
Pd Pd2 8 0.1833 0.8329 0.5000 1
Pd Pd3 4 0.1843 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005985580
|
Cd3InAg4
|
data_[Cd3In1Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2874]
_cell_length_b [3.2874]
_cell_length_c [14.6249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cd3InAg4]
_chemical_formula_sum '[Cd3 In1 Ag4]'
_cell_volume [158.0523]
_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
[
Cd Cd0 2 0.5000 0.5000 0.2563 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
In In2 1 0.5000 0.5000 0.0000 1
Ag Ag3 2 0.0000 0.0000 0.1320 1
Ag Ag4 2 0.0000 0.0000 0.3781 1
]
|
ALEX_PBE
|
agm003651258
|
AcLa5Pm4
|
data_[Ac1La5Pm4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
La 1.1000 1.9500 1.1720
Pm 1.1300 1.8500 1.1100
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7593]
_cell_length_b [3.7593]
_cell_length_c [26.0734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AcLa5Pm4]
_chemical_formula_sum '[Ac1 La5 Pm4]'
_cell_volume [368.4681]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.5000 0.5000 0.1077 1
La La1 2 0.5000 0.5000 0.3039 1
Ac Ac2 1 0.0000 0.0000 0.0000 1
La La3 1 0.5000 0.5000 0.5000 1
Pm Pm4 2 0.0000 0.0000 0.2061 1
Pm Pm5 2 0.0000 0.0000 0.4019 1
]
|
ALEX_PBE
|
agm001604490
|
CsCuTe2Rh
|
data_[Cs1Cu1Te2Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.6714]
_cell_length_b [6.6714]
_cell_length_c [5.1776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsCuTe2Rh]
_chemical_formula_sum '[Cs1 Cu1 Te2 Rh1]'
_cell_volume [230.4443]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
Te Te2 2 0.0000 0.5000 0.0000 1
Rh Rh3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004679693
|
Dy3ScP2Rh9
|
data_[Dy3Sc1P2Rh9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0123]
_cell_length_b [6.0123]
_cell_length_c [9.1227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Dy3ScP2Rh9]
_chemical_formula_sum '[Dy3 Sc1 P2 Rh9]'
_cell_volume [285.5827]
_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 0.3333 0.6667 0.6896 1
Dy Dy1 1 0.0000 0.0000 0.0000 1
Sc Sc2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3333 0.6667 0.1591 1
Rh Rh4 6 0.1531 0.3063 0.2795 1
Rh Rh5 3 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001338012
|
ErLuSnRh
|
data_[Er4Lu4Sn4Rh4]
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
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1070]
_cell_length_b [7.1070]
_cell_length_c [7.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErLuSnRh]
_chemical_formula_sum '[Er4 Lu4 Sn4 Rh4]'
_cell_volume [358.9667]
_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 0.2500 0.2500 0.7500 1
Lu Lu1 4 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
Rh Rh3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005556938
|
Tb2Cu3Pd2
|
data_[Tb4Cu6Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6682]
_cell_length_b [4.3319]
_cell_length_c [6.4367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2Cu3Pd2]
_chemical_formula_sum '[Tb4 Cu6 Pd4]'
_cell_volume [252.1526]
_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 0.1468 0.0000 0.7534 1
Cu Cu1 4 0.1054 0.5000 0.4259 1
Cu Cu2 2 0.0000 0.5000 0.0000 1
Pd Pd3 4 0.1406 0.0000 0.2078 1
]
|
ALEX_PBE
|
agm004186560
|
Tl2InRe
|
data_[Tl6In3Re3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1203]
_cell_length_b [3.1203]
_cell_length_c [32.9990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl2InRe]
_chemical_formula_sum '[Tl6 In3 Re3]'
_cell_volume [278.2425]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 6 0.0000 0.0000 0.2601 1
In In1 3 -0.0000 -0.0000 0.5000 1
Re Re2 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004213738
|
CrCdIn
|
data_[Cr1Cd1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7814]
_cell_length_b [4.7814]
_cell_length_c [3.1112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CrCdIn]
_chemical_formula_sum '[Cr1 Cd1 In1]'
_cell_volume [61.5994]
_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
[
Cr Cr0 1 0.3333 0.6667 0.3427 1
Cd Cd1 1 0.0000 0.0000 0.9357 1
In In2 1 0.6667 0.3333 0.7216 1
]
|
OQMD
|
1340691
|
Ag3Au
|
data_[Ag12Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.5538]
_cell_length_b [5.8578]
_cell_length_c [5.0392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ag3Au]
_chemical_formula_sum '[Ag12 Au4]'
_cell_volume [282.0128]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.2502 0.0000 1
Ag Ag1 4 0.2500 0.2501 0.6626 1
Ag Ag2 2 0.0000 0.0000 0.5000 1
Ag Ag3 2 0.2500 0.5000 0.1636 1
Au Au4 2 0.0000 0.5000 0.5000 1
Au Au5 2 0.2500 0.0000 0.1632 1
]
|
ALEX_PBE
|
agm001504692
|
Cu2PRhN
|
data_[Cu2P1Rh1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8081]
_cell_length_b [4.8081]
_cell_length_c [3.5744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cu2PRhN]
_chemical_formula_sum '[Cu2 P1 Rh1 N1]'
_cell_volume [82.6318]
_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
[
Cu Cu0 2 0.0000 0.5000 0.0000 1
P P1 1 0.0000 0.0000 0.5000 1
Rh Rh2 1 0.5000 0.5000 0.0000 1
N N3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm002521928
|
MgCuAu3
|
data_[Mg1Cu1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7863]
_cell_length_b [4.7863]
_cell_length_c [4.7863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgCuAu3]
_chemical_formula_sum '[Mg1 Cu1 Au3]'
_cell_volume [109.6503]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Au Au2 3 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005111241
|
Np2AsSe
|
data_[Np6As3Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8699]
_cell_length_b [3.8699]
_cell_length_c [22.6052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Np2AsSe]
_chemical_formula_sum '[Np6 As3 Se3]'
_cell_volume [293.1871]
_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
[
Np Np0 3 0.0000 0.0000 0.0797 1
Np Np1 3 0.0000 0.0000 0.2540 1
As As2 3 0.0000 0.0000 0.6677 1
Se Se3 3 0.0000 0.0000 0.4987 1
]
|
ALEX_PBE
|
agm005561652
|
Er3(CdGa)2
|
data_[Er6Cd4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.2126]
_cell_length_b [21.7229]
_cell_length_c [3.5666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Er3(CdGa)2]
_chemical_formula_sum '[Er6 Cd4 Ga4]'
_cell_volume [326.3822]
_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 4 0.0000 0.1658 0.0000 1
Er Er1 2 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.4201 0.5000 1
Ga Ga3 4 0.0000 0.2833 0.5000 1
]
|
ALEX_PBE
|
agm006072476
|
Ce(Pr3Y2)2
|
data_[Ce4Pr24Y16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9245]
_cell_length_b [9.8004]
_cell_length_c [26.2913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce(Pr3Y2)2]
_chemical_formula_sum '[Ce4 Pr24 Y16]'
_cell_volume [1526.5363]
_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 0.2088 0.2500 1
Pr Pr1 8 0.0000 0.1239 0.6813 1
Pr Pr2 8 0.0000 0.1971 0.0997 1
Pr Pr3 4 0.0000 0.4527 0.7500 1
Pr Pr4 4 0.0000 0.5000 0.0000 1
Y Y5 8 0.0000 0.1522 0.5438 1
Y Y6 8 0.0000 0.4599 0.6245 1
]
|
ALEX_PBE
|
agm001597823
|
NiHC2O
|
data_[Ni1H1C2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6580]
_cell_length_b [3.6580]
_cell_length_c [3.0172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NiHC2O]
_chemical_formula_sum '[Ni1 H1 C2 O1]'
_cell_volume [40.3738]
_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 0.0000 0.0000 0.0000 1
H H1 1 0.0000 0.0000 0.5000 1
C C2 2 0.0000 0.5000 0.0000 1
O O3 1 0.5000 0.5000 0.5000 1
]
|
QE_TB
|
JQE-678223
|
SrSbO
|
data_[Sr1Sb1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2775]
_cell_length_b [3.2775]
_cell_length_c [5.4822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SrSbO]
_chemical_formula_sum '[Sr1 Sb1 O1]'
_cell_volume [51.0004]
_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 0.6667 0.3333 0.7828 1
Sb Sb1 1 0.3333 0.6667 0.2812 1
O O2 1 0.0000 0.0000 0.9360 1
]
|
ALEX_PBE
|
agm001368970
|
SmDyTlZn
|
data_[Sm4Dy4Tl4Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4695]
_cell_length_b [7.4695]
_cell_length_c [7.4695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmDyTlZn]
_chemical_formula_sum '[Sm4 Dy4 Tl4 Zn4]'
_cell_volume [416.7451]
_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
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
Dy Dy1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.2500 0.2500 0.7500 1
Zn Zn3 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
1346163
|
NaAl3O5
|
data_[Na4Al12O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.3160]
_cell_length_b [7.6293]
_cell_length_c [6.1453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaAl3O5]
_chemical_formula_sum '[Na4 Al12 O20]'
_cell_volume [389.8860]
_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 0.1777 0.5042 0.5230 1
Al Al1 4 0.0005 0.2326 0.7841 1
Al Al2 4 0.0602 0.8445 0.7741 1
Al Al3 4 0.2422 0.5371 0.9837 1
O O4 4 0.0738 0.4388 0.8522 1
O O5 4 0.1158 0.7517 0.0351 1
O O6 4 0.1310 0.8178 0.5009 1
O O7 4 0.1462 0.1431 0.2790 1
O O8 4 0.1500 0.0642 0.7526 1
]
|
ALEX_PBE
|
agm001343497
|
CeGdCuIr
|
data_[Ce4Gd4Cu4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9893]
_cell_length_b [6.9893]
_cell_length_c [6.9893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CeGdCuIr]
_chemical_formula_sum '[Ce4 Gd4 Cu4 Ir4]'
_cell_volume [341.4324]
_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 0.0000 1
Gd Gd1 4 0.0000 0.0000 0.5000 1
Cu Cu2 4 0.2500 0.2500 0.2500 1
Ir Ir3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm001417896
|
ZrMo
|
data_[Zr2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.0856]
_cell_length_b [4.5310]
_cell_length_c [5.5719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrMo]
_chemical_formula_sum '[Zr2 Mo2]'
_cell_volume [75.7561]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.1491 0.7500 0.3607 1
Mo Mo1 2 0.3985 0.2500 0.1074 1
]
|
ALEX_PBE
|
agm001257936
|
Cs3V5Cl12
|
data_[Cs24V40Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.6845]
_cell_length_b [16.6845]
_cell_length_c [16.6845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cs3V5Cl12]
_chemical_formula_sum '[Cs24 V40 Cl96]'
_cell_volume [4644.4852]
_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
[
Cs Cs0 24 0.0000 0.2500 0.1250 1
V V1 24 0.0000 0.2500 0.3750 1
V V2 16 0.0000 0.0000 0.0000 1
Cl Cl3 96 0.0417 0.0441 0.6398 1
]
|
ALEX_PBE
|
agm005715255
|
Ho3AgPd2
|
data_[Ho6Ag2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.9926]
_cell_length_b [4.9926]
_cell_length_c [12.2648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ho3AgPd2]
_chemical_formula_sum '[Ho6 Ag2 Pd4]'
_cell_volume [264.7533]
_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 0.2430 1
Ho Ho1 2 0.3333 0.6667 0.4169 1
Ho Ho2 2 0.3333 0.6667 0.9225 1
Ag Ag3 2 0.3333 0.6667 0.6700 1
Pd Pd4 2 0.3333 0.6667 0.1706 1
Pd Pd5 1 0.0000 0.0000 0.0000 1
Pd Pd6 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005422694
|
Mn2Sb
|
data_[Mn8Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9474]
_cell_length_b [3.4982]
_cell_length_c [6.3089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2Sb]
_chemical_formula_sum '[Mn8 Sb4]'
_cell_volume [203.1045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0179 0.0000 0.2640 1
Mn Mn1 4 0.1432 0.5000 0.0586 1
Sb Sb2 4 0.1701 0.5000 0.6467 1
]
|
ALEX_PBE
|
agm005761912
|
MnSnPd6
|
data_[Mn1Sn1Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0001]
_cell_length_b [4.0001]
_cell_length_c [7.8934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnSnPd6]
_chemical_formula_sum '[Mn1 Sn1 Pd6]'
_cell_volume [126.2984]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.5000 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.0000 0.5000 0.2560 1
Pd Pd3 1 0.5000 0.5000 0.0000 1
Pd Pd4 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004984077
|
Cs2SrSnF6
|
data_[Cs2Sr1Sn1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8172]
_cell_length_b [4.8172]
_cell_length_c [9.6148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2SrSnF6]
_chemical_formula_sum '[Cs2 Sr1 Sn1 F6]'
_cell_volume [223.1168]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.5000 0.5000 0.2523 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
Sn Sn2 1 0.0000 0.0000 0.5000 1
F F3 2 0.0000 0.0000 0.2521 1
F F4 2 0.0000 0.5000 0.0000 1
F F5 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003484074
|
Sr(Li3Tl)2
|
data_[Sr1Li6Tl2]
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
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6889]
_cell_length_b [4.6889]
_cell_length_c [9.8032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr(Li3Tl)2]
_chemical_formula_sum '[Sr1 Li6 Tl2]'
_cell_volume [215.5262]
_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 0.0000 1
Li Li1 4 0.0000 0.5000 0.3143 1
Li Li2 1 0.0000 0.0000 0.5000 1
Li Li3 1 0.5000 0.5000 0.5000 1
Tl Tl4 2 0.5000 0.5000 0.1568 1
]
|
ALEX_PBE
|
agm001155045
|
Pm2SmOs
|
data_[Pm2Sm1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4766]
_cell_length_b [3.4766]
_cell_length_c [9.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pm2SmOs]
_chemical_formula_sum '[Pm2 Sm1 Os1]'
_cell_volume [116.0184]
_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
[
Pm Pm0 2 0.0000 0.0000 0.1787 1
Sm Sm1 1 0.5000 0.5000 0.5000 1
Os Os2 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003328033
|
Sr3Li2Ca3
|
data_[Sr6Li4Ca6]
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
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.8799]
_cell_length_b [5.8925]
_cell_length_c [19.0870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr3Li2Ca3]
_chemical_formula_sum '[Sr6 Li4 Ca6]'
_cell_volume [661.3148]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.1461 1
Sr Sr1 2 0.0000 0.5000 0.0000 1
Li Li2 4 0.0000 0.5000 0.2503 1
Ca Ca3 4 0.0000 0.0000 0.3555 1
Ca Ca4 2 0.0000 0.5000 0.5000 1
]
|
MP
|
mp-5335
|
U2PdS4
|
data_[U16Pd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.6306]
_cell_length_b [13.1944]
_cell_length_c [8.2322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [U2PdS4]
_chemical_formula_sum '[U16 Pd8 S32]'
_cell_volume [1154.6853]
_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
[
U U0 16 0.0515 0.2765 0.6053 1
Pd Pd1 8 0.0000 0.0000 0.9995 1
S S2 16 0.0301 0.3730 0.8986 1
S S3 16 0.0796 0.3624 0.3052 1
]
|
ALEX_PBE
|
agm003623318
|
AcSm2In
|
data_[Ac4Sm8In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6623]
_cell_length_b [5.6298]
_cell_length_c [7.1366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AcSm2In]
_chemical_formula_sum '[Ac4 Sm8 In4]'
_cell_volume [548.9219]
_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
[
Ac Ac0 4 0.1230 0.7500 0.5962 1
Sm Sm1 4 0.0567 0.2500 0.8864 1
Sm Sm2 4 0.1997 0.7500 0.1122 1
In In3 4 0.1229 0.2500 0.3122 1
]
|
OQMD
|
1113517
|
MnBe2Mo
|
data_[Mn4Be8Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5921]
_cell_length_b [5.5921]
_cell_length_c [5.5921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnBe2Mo]
_chemical_formula_sum '[Mn4 Be8 Mo4]'
_cell_volume [174.8784]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.7500 1
Be Be1 4 0.0000 0.0000 0.5000 1
Be Be2 4 0.2500 0.2500 0.2500 1
Mo Mo3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001948037
|
NdNpS2
|
data_[Nd3Np3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9950]
_cell_length_b [3.9950]
_cell_length_c [19.4768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdNpS2]
_chemical_formula_sum '[Nd3 Np3 S6]'
_cell_volume [269.2085]
_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
[
Nd Nd0 3 0.0000 0.0000 0.0000 1
Np Np1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2451 1
]
|
ALEX_PBE
|
agm001939428
|
Dy2PuCd
|
data_[Dy6Pu3Cd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Pu 1.2800 1.7500 0.9675
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3913]
_cell_length_b [3.3913]
_cell_length_c [35.3353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Dy2PuCd]
_chemical_formula_sum '[Dy6 Pu3 Cd3]'
_cell_volume [351.9374]
_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 6 0.0000 0.0000 0.0933 1
Pu Pu1 3 0.0000 0.0000 0.0000 1
Cd Cd2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004735679
|
La8Co3IrCl4
|
data_[La24Co9Ir3Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1461]
_cell_length_b [8.1461]
_cell_length_c [22.9284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La8Co3IrCl4]
_chemical_formula_sum '[La24 Co9 Ir3 Cl12]'
_cell_volume [1317.6558]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 18 0.0065 0.5032 0.2660 1
La La1 6 0.0000 0.0000 0.2670 1
Co Co2 9 0.0000 0.5000 0.0000 1
Ir Ir3 3 -0.0000 -0.0000 0.0000 1
Cl Cl4 9 0.0000 0.5000 0.5000 1
Cl Cl5 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm006117175
|
CaEr4Ga5
|
data_[Ca1Er4Ga5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5499]
_cell_length_b [3.5499]
_cell_length_c [18.0109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaEr4Ga5]
_chemical_formula_sum '[Ca1 Er4 Ga5]'
_cell_volume [226.9642]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Er Er1 2 0.0000 0.0000 0.2044 1
Er Er2 2 0.0000 0.0000 0.4023 1
Ga Ga3 2 0.5000 0.5000 0.1078 1
Ga Ga4 2 0.5000 0.5000 0.3042 1
Ga Ga5 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005433134
|
YZnW4
|
data_[Y4Zn4W16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6712]
_cell_length_b [7.6712]
_cell_length_c [7.6712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YZnW4]
_chemical_formula_sum '[Y4 Zn4 W16]'
_cell_volume [451.4282]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2500 0.2500 0.2500 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
W W2 16 0.1256 0.3744 0.8744 1
]
|
ALEX_SCAN
|
agm002360811
|
ZrZnAg
|
data_[Zr3Zn3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.8244]
_cell_length_b [7.8244]
_cell_length_c [2.9170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [ZrZnAg]
_chemical_formula_sum '[Zr3 Zn3 Ag3]'
_cell_volume [154.6581]
_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
[
Zr Zr0 3 0.0000 0.6316 0.5000 1
Zn Zn1 3 0.0000 0.2979 0.0000 1
Ag Ag2 2 0.3333 0.6667 0.0000 1
Ag Ag3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003976772
|
CrCoHg2
|
data_[Cr2Co2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1283]
_cell_length_b [3.0475]
_cell_length_c [4.7102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CrCoHg2]
_chemical_formula_sum '[Cr2 Co2 Hg4]'
_cell_volume [136.1955]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.2809 0.5000 0.2543 1
Co Co1 2 0.4767 0.0000 0.5052 1
Hg Hg2 2 0.0126 0.0000 0.0330 1
Hg Hg3 2 0.2298 0.0000 0.7075 1
]
|
ALEX_PBE
|
agm004769022
|
Rb2ZrSnSe4
|
data_[Rb16Zr8Sn8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.3530]
_cell_length_b [14.7022]
_cell_length_c [23.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2ZrSnSe4]
_chemical_formula_sum '[Rb16 Zr8 Sn8 Se32]'
_cell_volume [2567.3634]
_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
[
Rb Rb0 16 0.0000 0.0000 0.1834 1
Zr Zr1 8 0.0000 0.0000 0.0000 1
Sn Sn2 8 0.0000 0.0000 0.5000 1
Se Se3 32 0.0355 0.1514 0.3076 1
]
|
ALEX_PBE
|
agm004628688
|
Na3Pr(YS3)2
|
data_[Na6Pr2Y4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0132]
_cell_length_b [12.1477]
_cell_length_c [7.0907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Pr(YS3)2]
_chemical_formula_sum '[Na6 Pr2 Y4 S12]'
_cell_volume [570.2880]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1666 0.5000 1
Na Na1 2 0.0000 0.5000 0.5000 1
Pr Pr2 2 0.0000 0.0000 0.0000 1
Y Y3 4 0.0000 0.3332 0.0000 1
S S4 8 0.2480 0.1716 0.2290 1
S S5 4 0.2336 0.5000 0.2303 1
]
|
ALEX_PBE
|
agm004540983
|
Cs2Ba(HBr)2
|
data_[Cs4Ba2H4Br4]
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
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2460]
_cell_length_b [5.2460]
_cell_length_c [19.0954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2Ba(HBr)2]
_chemical_formula_sum '[Cs4 Ba2 H4 Br4]'
_cell_volume [525.5120]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.3608 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0000 0.5000 0.0000 1
Br Br3 4 0.0000 0.0000 0.1692 1
]
|
ALEX_PBE
|
agm001801729
|
RbBTe2N
|
data_[Rb1B1Te2N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.0443]
_cell_length_b [7.0443]
_cell_length_c [2.7953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbBTe2N]
_chemical_formula_sum '[Rb1 B1 Te2 N1]'
_cell_volume [138.7069]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
B B1 1 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.0000 1
N N3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003327133
|
Sm3Mg2Tl3
|
data_[Sm6Mg4Tl6]
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
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5416]
_cell_length_b [4.9286]
_cell_length_c [19.3960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sm3Mg2Tl3]
_chemical_formula_sum '[Sm6 Mg4 Tl6]'
_cell_volume [434.1568]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.5000 0.1278 1
Sm Sm1 2 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.0000 0.2465 1
Tl Tl3 4 0.0000 0.5000 0.3591 1
Tl Tl4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001249391
|
Hf2ThHg
|
data_[Hf2Th1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Th 1.3000 1.8000 1.0800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6694]
_cell_length_b [4.6694]
_cell_length_c [4.4007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Hf2ThHg]
_chemical_formula_sum '[Hf2 Th1 Hg1]'
_cell_volume [95.9486]
_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 0.0000 0.5000 0.0000 1
Th Th1 1 0.0000 0.0000 0.5000 1
Hg Hg2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001661684
|
La2ZrAgO
|
data_[La2Zr1Ag1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2155]
_cell_length_b [5.2155]
_cell_length_c [4.3176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [La2ZrAgO]
_chemical_formula_sum '[La2 Zr1 Ag1 O1]'
_cell_volume [117.4452]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.0000 1
Zr Zr1 1 0.0000 0.0000 0.5000 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
O O3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005940605
|
Ga(HgPb2)2
|
data_[Ga2Hg4Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.4823]
_cell_length_b [33.6341]
_cell_length_c [3.4280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ga(HgPb2)2]
_chemical_formula_sum '[Ga2 Hg4 Pb8]'
_cell_volume [401.5050]
_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
[
Ga Ga0 2 0.0000 0.5000 0.0000 1
Hg Hg1 4 0.0000 0.2129 0.5000 1
Pb Pb2 4 0.0000 0.0637 0.5000 1
Pb Pb3 4 0.0000 0.3578 0.0000 1
]
|
ALEX_PBE
|
agm004102943
|
TaPtPb2
|
data_[Ta2Pt2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.7394]
_cell_length_b [5.1833]
_cell_length_c [8.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TaPtPb2]
_chemical_formula_sum '[Ta2 Pt2 Pb4]'
_cell_volume [172.5086]
_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
[
Ta Ta0 2 0.0000 0.0000 0.5000 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.0000 0.5000 0.2392 1
]
|
ALEX_PBE
|
agm003094597
|
LiPdI
|
data_[Li2Pd2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2616]
_cell_length_b [4.8053]
_cell_length_c [7.2497]
_cell_angle_alpha [83.9251]
_cell_angle_beta [88.3336]
_cell_angle_gamma [67.5757]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiPdI]
_chemical_formula_sum '[Li2 Pd2 I2]'
_cell_volume [136.4547]
_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 1 0.6223 0.0254 0.8981 1
Li Li1 1 0.6876 0.9394 0.4196 1
Pd Pd2 1 0.0645 0.2611 0.3383 1
Pd Pd3 1 0.2395 0.8444 0.6748 1
I I4 1 0.2052 0.7731 0.1490 1
I I5 1 0.9023 0.4366 0.6840 1
]
|
ALEX_SCAN
|
agm004376796
|
MnSiP2
|
data_[Mn2Si2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4371]
_cell_length_b [2.9422]
_cell_length_c [4.6167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnSiP2]
_chemical_formula_sum '[Mn2 Si2 P4]'
_cell_volume [99.7273]
_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 0.0000 1
Si Si1 2 0.0000 0.0000 0.5000 1
P P2 4 0.2301 0.0000 0.2068 1
]
|
ALEX_PBE
|
agm004362107
|
KLaBr2
|
data_[K2La2Br4]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.7683]
_cell_length_b [4.1286]
_cell_length_c [4.1835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KLaBr2]
_chemical_formula_sum '[K2 La2 Br4]'
_cell_volume [289.4554]
_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 0.0352 0.5000 0.3963 1
La La1 2 0.2959 0.0000 0.8644 1
Br Br2 2 0.2335 0.5000 0.3558 1
Br Br3 2 0.4353 0.5000 0.8835 1
]
|
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