Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_SCAN
|
agm002425975
|
La3MoBr
|
data_[La3Mo1Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.5202]
_cell_length_b [5.5202]
_cell_length_c [5.5202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [La3MoBr]
_chemical_formula_sum '[La3 Mo1 Br1]'
_cell_volume [168.2134]
_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 3 0.0000 0.5000 0.5000 1
Mo Mo1 1 0.0000 0.0000 0.0000 1
Br Br2 1 0.5000 0.5000 0.5000 1
]
|
OQMD
|
823429
|
TlNiOs2
|
data_[Tl4Ni4Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2713]
_cell_length_b [6.2713]
_cell_length_c [6.2713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TlNiOs2]
_chemical_formula_sum '[Tl4 Ni4 Os8]'
_cell_volume [246.6398]
_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
[
Tl Tl0 4 0.2500 0.2500 0.7500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Os Os2 4 0.0000 0.0000 0.5000 1
Os Os3 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
435107
|
PrTm2Al
|
data_[Pr4Tm8Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5924]
_cell_length_b [7.5924]
_cell_length_c [7.5924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PrTm2Al]
_chemical_formula_sum '[Pr4 Tm8 Al4]'
_cell_volume [437.6652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
Tm Tm1 8 0.2500 0.2500 0.2500 1
Al Al2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004641708
|
Na3Tm2MnS6
|
data_[Na6Tm4Mn2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5941]
_cell_length_b [11.5632]
_cell_length_c [7.0059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Tm2MnS6]
_chemical_formula_sum '[Na6 Tm4 Mn2 S12]'
_cell_volume [508.0533]
_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 0.1677 0.5000 1
Na Na1 2 0.0000 0.5000 0.5000 1
Tm Tm2 4 0.0000 0.3312 0.0000 1
Mn Mn3 2 0.0000 0.0000 0.0000 1
S S4 8 0.2358 0.1594 0.2231 1
S S5 4 0.2339 0.0000 0.7928 1
]
|
ALEX_PBE
|
agm001064432
|
TmCrOs
|
data_[Tm2Cr2Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cr 1.6600 1.4000 0.9400
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0500]
_cell_length_b [4.1627]
_cell_length_c [5.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TmCrOs]
_chemical_formula_sum '[Tm2 Cr2 Os2]'
_cell_volume [110.1873]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.2593 0.7500 0.0629 1
Cr Cr1 2 0.4085 0.7500 0.5795 1
Os Os2 2 0.1481 0.2500 0.5756 1
]
|
ALEX_PBE
|
agm005886572
|
CrAs4Os
|
data_[Cr2As8Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0573]
_cell_length_b [6.3538]
_cell_length_c [6.3682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrAs4Os]
_chemical_formula_sum '[Cr2 As8 Os2]'
_cell_volume [214.1454]
_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 0.0000 1
As As1 4 0.0529 0.6249 0.1672 1
As As2 4 0.4586 0.6327 0.8393 1
Os Os3 2 0.5000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001344882
|
ErNbCuOs
|
data_[Er4Nb4Cu4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5569]
_cell_length_b [6.5569]
_cell_length_c [6.5569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErNbCuOs]
_chemical_formula_sum '[Er4 Nb4 Cu4 Os4]'
_cell_volume [281.8989]
_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
Nb Nb1 4 0.2500 0.2500 0.2500 1
Cu Cu2 4 0.0000 0.0000 0.0000 1
Os Os3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004436547
|
La2AsIr
|
data_[La8As4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1381]
_cell_length_b [7.1381]
_cell_length_c [7.1381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [La2AsIr]
_chemical_formula_sum '[La8 As4 Ir4]'
_cell_volume [363.6972]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.0000 1
La La1 4 0.2500 0.2500 0.7500 1
As As2 4 0.0000 0.0000 0.5000 1
Ir Ir3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004917140
|
NaIn(SbO4)2
|
data_[Na1In1Sb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.7278]
_cell_length_b [5.7278]
_cell_length_c [6.7112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [NaIn(SbO4)2]
_chemical_formula_sum '[Na1 In1 Sb2 O8]'
_cell_volume [190.6785]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.5000 1
In In1 1 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.3333 0.6667 0.9494 1
O O3 6 0.0507 0.3682 0.1340 1
O O4 2 0.3333 0.6667 0.6539 1
]
|
ALEX_PBE
|
agm002757348
|
BiPdBr2
|
data_[Bi3Pd3Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6250]
_cell_length_b [3.6250]
_cell_length_c [28.8546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BiPdBr2]
_chemical_formula_sum '[Bi3 Pd3 Br6]'
_cell_volume [328.3691]
_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
[
Bi Bi0 3 -0.0000 -0.0000 0.5000 1
Pd Pd1 3 0.0000 0.0000 0.0000 1
Br Br2 6 0.0000 0.0000 0.0844 1
]
|
ALEX_PBE
|
agm002661592
|
SeI2Cl
|
data_[Se4I8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5564]
_cell_length_b [7.5564]
_cell_length_c [7.5564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SeI2Cl]
_chemical_formula_sum '[Se4 I8 Cl4]'
_cell_volume [431.4610]
_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
[
Se Se0 4 0.0000 0.0000 0.5000 1
I I1 8 0.2500 0.2500 0.2500 1
Cl Cl2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002586619
|
MoSe3S
|
data_[Mo1Se3S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.8055]
_cell_length_b [4.8055]
_cell_length_c [4.8055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MoSe3S]
_chemical_formula_sum '[Mo1 Se3 S1]'
_cell_volume [110.9701]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0000 1
Se Se1 3 0.0000 0.5000 0.5000 1
S S2 1 0.5000 0.5000 0.5000 1
]
|
OQMD
|
541935
|
TbCdRe2
|
data_[Tb4Cd4Re8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cd 1.6900 1.5500 1.0900
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6618]
_cell_length_b [6.6618]
_cell_length_c [6.6618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbCdRe2]
_chemical_formula_sum '[Tb4 Cd4 Re8]'
_cell_volume [295.6431]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.0000 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Re Re2 8 0.2500 0.2500 0.2500 1
]
|
JARVIS-DFT
|
JVASP-118905
|
MgN
|
data_[Mg1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.6982]
_cell_length_b [2.6982]
_cell_length_c [2.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgN]
_chemical_formula_sum '[Mg1 N1]'
_cell_volume [19.6434]
_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
N N1 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm001385342
|
PuMnFeIr
|
data_[Pu4Mn4Fe4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4306]
_cell_length_b [6.4306]
_cell_length_c [6.4306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PuMnFeIr]
_chemical_formula_sum '[Pu4 Mn4 Fe4 Ir4]'
_cell_volume [265.9188]
_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
[
Pu Pu0 4 0.2500 0.2500 0.7500 1
Mn Mn1 4 0.2500 0.2500 0.2500 1
Fe Fe2 4 0.0000 0.0000 0.5000 1
Ir Ir3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002850550
|
MgZn2Ga
|
data_[Mg4Zn8Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.5201]
_cell_length_b [7.5201]
_cell_length_c [5.4826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgZn2Ga]
_chemical_formula_sum '[Mg4 Zn8 Ga4]'
_cell_volume [310.0511]
_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 0.5000 1
Zn Zn1 8 0.2230 0.2500 0.1250 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004663200
|
Ac3Ga(Ge3Pt)2
|
data_[Ac3Ga1Ge6Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2777]
_cell_length_b [6.2777]
_cell_length_c [8.6092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ac3Ga(Ge3Pt)2]
_chemical_formula_sum '[Ac3 Ga1 Ge6 Pt2]'
_cell_volume [293.8296]
_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
[
Ac Ac0 2 0.3333 0.6667 0.6447 1
Ac Ac1 1 0.0000 0.0000 0.0000 1
Ga Ga2 1 0.0000 0.0000 0.5000 1
Ge Ge3 6 0.1956 0.3913 0.2802 1
Pt Pt4 2 0.3333 0.6667 0.0292 1
]
|
ALEX_PBE
|
agm004504055
|
Dy3Tm3CuRu2
|
data_[Dy3Tm3Cu1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.1992]
_cell_length_b [7.1992]
_cell_length_c [4.7640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Dy3Tm3CuRu2]
_chemical_formula_sum '[Dy3 Tm3 Cu1 Ru2]'
_cell_volume [213.8286]
_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 3 0.0000 0.7321 0.5000 1
Tm Tm1 3 0.0000 0.4150 0.0000 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
Ru Ru3 2 0.3333 0.6667 0.5000 1
]
|
OQMD
|
1478728
|
LiAlN2
|
data_[Li4Al4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.1830]
_cell_length_b [4.1830]
_cell_length_c [11.0274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiAlN2]
_chemical_formula_sum '[Li4 Al4 N8]'
_cell_volume [192.9558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
N N2 8 0.1251 0.7500 0.1250 1
]
|
ALEX_PBE
|
agm002970152
|
Co2Os2Rh
|
data_[Co4Os4Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Os 2.2000 1.3000 0.6730
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.9943]
_cell_length_b [6.9943]
_cell_length_c [2.6698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Co2Os2Rh]
_chemical_formula_sum '[Co4 Os4 Rh2]'
_cell_volume [130.6044]
_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
[
Co Co0 4 0.1199 0.3801 0.0000 1
Os Os1 4 0.1752 0.6752 0.5000 1
Rh Rh2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004929119
|
LiPm2SnAu6
|
data_[Li1Pm2Sn1Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pm 1.1300 1.8500 1.1100
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2175]
_cell_length_b [6.2954]
_cell_length_c [7.4447]
_cell_angle_alpha [70.5273]
_cell_angle_beta [70.1040]
_cell_angle_gamma [80.1199]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiPm2SnAu6]
_chemical_formula_sum '[Li1 Pm2 Sn1 Au6]'
_cell_volume [216.3135]
_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
Pm Pm1 2 0.4694 0.6712 0.6824 1
Sn Sn2 1 0.0000 0.0000 0.5000 1
Au Au3 2 0.0388 0.3666 0.6865 1
Au Au4 2 0.1758 0.3212 0.0777 1
Au Au5 2 0.4646 0.8698 0.2185 1
]
|
ALEX_PBE
|
agm001462643
|
Rb2ReGeAs
|
data_[Rb2Re1Ge1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Re 1.9000 1.3500 0.7125
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.8301]
_cell_length_b [6.8301]
_cell_length_c [4.7300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Rb2ReGeAs]
_chemical_formula_sum '[Rb2 Re1 Ge1 As1]'
_cell_volume [220.6567]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.0000 1
Re Re1 1 0.5000 0.5000 0.5000 1
Ge Ge2 1 0.0000 0.0000 0.0000 1
As As3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001629919
|
TlInGa2Ni
|
data_[Tl1In1Ga2Ni1]
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
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6596]
_cell_length_b [4.6596]
_cell_length_c [5.1531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TlInGa2Ni]
_chemical_formula_sum '[Tl1 In1 Ga2 Ni1]'
_cell_volume [111.8819]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.5000 0.5000 0.5000 1
In In1 1 0.0000 0.0000 0.5000 1
Ga Ga2 2 0.0000 0.5000 0.0000 1
Ni Ni3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004907931
|
RbLiPr2Br8
|
data_[Rb1Li1Pr2Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1636]
_cell_length_b [9.0944]
_cell_length_c [7.3068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [RbLiPr2Br8]
_chemical_formula_sum '[Rb1 Li1 Pr2 Br8]'
_cell_volume [471.9714]
_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
Li Li1 1 0.5000 0.0000 0.5000 1
Pr Pr2 2 0.0000 0.2410 0.0000 1
Br Br3 4 0.2681 0.2087 0.3266 1
Br Br4 2 0.2007 0.5000 0.8593 1
Br Br5 2 0.2106 0.0000 0.8449 1
]
|
OQMD
|
577037
|
SmPaV
|
data_[Sm4Pa4V4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pa 1.5000 1.8000 1.0400
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7068]
_cell_length_b [6.7068]
_cell_length_c [6.7068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmPaV]
_chemical_formula_sum '[Sm4 Pa4 V4]'
_cell_volume [301.6791]
_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 0.0000 1
Pa Pa1 4 0.2500 0.2500 0.7500 1
V V2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm004880184
|
CsMn(ReO4)2
|
data_[Cs3Mn3Re6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9212]
_cell_length_b [5.9212]
_cell_length_c [26.2673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsMn(ReO4)2]
_chemical_formula_sum '[Cs3 Mn3 Re6 O24]'
_cell_volume [797.5577]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.0000 1
Mn Mn1 3 -0.0000 -0.0000 0.5000 1
Re Re2 6 0.0000 0.0000 0.2365 1
O O3 18 0.0053 0.5027 0.8813 1
O O4 6 0.0000 0.0000 0.3039 1
]
|
ALEX_PBE
|
agm005437780
|
Mg4TaCl
|
data_[Mg16Ta4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0911]
_cell_length_b [8.0911]
_cell_length_c [8.0911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Mg4TaCl]
_chemical_formula_sum '[Mg16 Ta4 Cl4]'
_cell_volume [529.6996]
_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 16 0.1269 0.3731 0.6269 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
Cl Cl2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm005880092
|
NdMg3Ru
|
data_[Nd2Mg6Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4502]
_cell_length_b [5.9883]
_cell_length_c [7.3894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdMg3Ru]
_chemical_formula_sum '[Nd2 Mg6 Ru2]'
_cell_volume [230.4338]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.1016 0.2500 0.4090 1
Mg Mg1 4 0.4939 0.0007 0.2060 1
Mg Mg2 2 0.0229 0.2500 0.8812 1
Ru Ru3 2 0.3380 0.7500 0.4679 1
]
|
ALEX_PBE
|
agm002808339
|
Ag2IrC
|
data_[Ag8Ir4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.7872]
_cell_length_b [4.7872]
_cell_length_c [12.7908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ag2IrC]
_chemical_formula_sum '[Ag8 Ir4 C4]'
_cell_volume [293.1352]
_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 8 0.1377 0.2500 0.6250 1
Ir Ir1 4 0.0000 0.0000 0.0000 1
C C2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003750214
|
Zr4AlTl
|
data_[Zr12Al3Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7196]
_cell_length_b [4.7196]
_cell_length_c [23.3135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr4AlTl]
_chemical_formula_sum '[Zr12 Al3 Tl3]'
_cell_volume [449.7231]
_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 6 0.0000 0.0000 0.1186 1
Zr Zr1 6 0.0000 0.0000 0.3699 1
Al Al2 3 0.0000 0.0000 0.0000 1
Tl Tl3 3 -0.0000 -0.0000 0.5000 1
]
|
OQMD
|
1625824
|
GdHoGa6
|
data_[Gd1Ho1Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.2745]
_cell_length_b [6.2745]
_cell_length_c [4.5680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [GdHoGa6]
_chemical_formula_sum '[Gd1 Ho1 Ga6]'
_cell_volume [155.7462]
_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
[
Gd Gd0 1 0.0000 0.0000 0.0000 1
Ho Ho1 1 0.3333 0.6667 0.5000 1
Ga Ga2 3 0.3705 0.1852 0.5000 1
Ga Ga3 3 0.5182 0.0364 0.0000 1
]
|
ALEX_PBE
|
agm004148383
|
CdHgRh2
|
data_[Cd2Hg2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0997]
_cell_length_b [4.0997]
_cell_length_c [8.1524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CdHgRh2]
_chemical_formula_sum '[Cd2 Hg2 Rh4]'
_cell_volume [137.0238]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.5000 1
Hg Hg1 2 0.0000 0.5000 0.2500 1
Rh Rh2 2 0.0000 0.0000 0.0000 1
Rh Rh3 2 0.0000 0.5000 0.7500 1
]
|
ALEX_PBE
|
agm004592480
|
InNi7(SnAs)2
|
data_[In2Ni14Sn4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6352]
_cell_length_b [3.6352]
_cell_length_c [29.5603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [InNi7(SnAs)2]
_chemical_formula_sum '[In2 Ni14 Sn4 As4]'
_cell_volume [390.6355]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.0000 1
Ni Ni1 8 0.0000 0.5000 0.0669 1
Ni Ni2 4 0.0000 0.0000 0.3059 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
Sn Sn4 4 0.0000 0.0000 0.2129 1
As As5 4 0.0000 0.0000 0.3843 1
]
|
ALEX_PBE
|
agm005558360
|
Ga2Cu2Pd3
|
data_[Ga2Cu2Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.9423]
_cell_length_b [4.6297]
_cell_length_c [6.2584]
_cell_angle_alpha [97.1827]
_cell_angle_beta [93.5440]
_cell_angle_gamma [115.0708]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ga2Cu2Pd3]
_chemical_formula_sum '[Ga2 Cu2 Pd3]'
_cell_volume [101.8098]
_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
[
Ga Ga0 2 0.4428 0.8386 0.2596 1
Cu Cu1 2 0.1684 0.2591 0.4217 1
Pd Pd2 2 0.2609 0.5602 0.8232 1
Pd Pd3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005788084
|
CaPmSm3
|
data_[Ca4Pm4Sm12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.5000]
_cell_length_b [11.4217]
_cell_length_c [11.3937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaPmSm3]
_chemical_formula_sum '[Ca4 Pm4 Sm12]'
_cell_volume [715.7494]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3441 0.5000 1
Pm Pm1 4 0.0000 0.1374 0.0000 1
Sm Sm2 8 0.0000 0.3468 0.1946 1
Sm Sm3 4 0.0000 0.0000 0.3139 1
]
|
OQMD
|
1369106
|
Yb2VN2
|
data_[Yb8V4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6073]
_cell_length_b [4.9951]
_cell_length_c [6.4659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Yb2VN2]
_chemical_formula_sum '[Yb8 V4 N8]'
_cell_volume [306.5144]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0227 0.0000 0.2621 1
Yb Yb1 4 0.1790 0.5000 0.1187 1
V V2 4 0.1393 0.5000 0.6239 1
N N3 4 0.0039 0.5000 0.2863 1
N N4 4 0.1903 0.0000 0.1234 1
]
|
ALEX_PBE
|
agm004617737
|
Pm6NiIr2Cl3
|
data_[Pm12Ni2Ir4Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ni 1.9100 1.3500 0.7400
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0018]
_cell_length_b [4.0897]
_cell_length_c [8.8338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm6NiIr2Cl3]
_chemical_formula_sum '[Pm12 Ni2 Ir4 Cl6]'
_cell_volume [645.8176]
_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
[
Pm Pm0 4 0.0085 0.0000 0.2196 1
Pm Pm1 4 0.1557 0.5000 0.1042 1
Pm Pm2 4 0.1774 0.5000 0.5538 1
Ni Ni3 2 0.0000 0.5000 0.0000 1
Ir Ir4 4 0.1643 0.0000 0.3261 1
Cl Cl5 4 0.1659 0.0000 0.8327 1
Cl Cl6 2 0.0000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm001999769
|
CuSnI2
|
data_[Cu3Sn3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9164]
_cell_length_b [3.9164]
_cell_length_c [28.6808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CuSnI2]
_chemical_formula_sum '[Cu3 Sn3 I6]'
_cell_volume [380.9698]
_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
[
Cu Cu0 3 -0.0000 -0.0000 0.5000 1
Sn Sn1 3 0.0000 0.0000 0.0000 1
I I2 6 0.0000 0.0000 0.1102 1
]
|
ALEX_PBE
|
agm004207473
|
ScCoRh
|
data_[Sc1Co1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1637]
_cell_length_b [4.1637]
_cell_length_c [3.1182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ScCoRh]
_chemical_formula_sum '[Sc1 Co1 Rh1]'
_cell_volume [46.8161]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.6667 0.3333 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
Rh Rh2 1 0.3333 0.6667 0.0000 1
]
|
ALEX_PBE
|
agm004660948
|
Tb6Dy3ErTh2
|
data_[Tb12Dy6Er2Th4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1615]
_cell_length_b [10.6625]
_cell_length_c [11.7949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6Dy3ErTh2]
_chemical_formula_sum '[Tb12 Dy6 Er2 Th4]'
_cell_volume [763.0179]
_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 8 0.2490 0.3320 0.7521 1
Tb Tb1 4 0.2467 0.5000 0.2483 1
Dy Dy2 4 0.0000 0.1665 0.5000 1
Dy Dy3 2 0.0000 0.5000 0.5000 1
Er Er4 2 0.0000 0.0000 0.0000 1
Th Th5 4 0.0000 0.3335 0.0000 1
]
|
ALEX_PBE
|
agm006014908
|
Li2ScTl4
|
data_[Li4Sc2Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.9275]
_cell_length_b [6.9275]
_cell_length_c [7.0998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2ScTl4]
_chemical_formula_sum '[Li4 Sc2 Tl8]'
_cell_volume [340.7233]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.0000 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Tl Tl2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002196738
|
CaAlCo
|
data_[Ca3Al3Co3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.6928]
_cell_length_b [6.6928]
_cell_length_c [4.2239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CaAlCo]
_chemical_formula_sum '[Ca3 Al3 Co3]'
_cell_volume [163.8578]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.4195 0.0000 1
Al Al1 3 0.0000 0.7621 0.5000 1
Co Co2 2 0.3333 0.6667 0.5000 1
Co Co3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm001574937
|
KMgNbRu2
|
data_[K1Mg1Nb1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5528]
_cell_length_b [4.5528]
_cell_length_c [4.4907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KMgNbRu2]
_chemical_formula_sum '[K1 Mg1 Nb1 Ru2]'
_cell_volume [93.0823]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.0000 1
Mg Mg1 1 0.0000 0.0000 0.5000 1
Nb Nb2 1 0.5000 0.5000 0.5000 1
Ru Ru3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm001540104
|
YAl2TcH
|
data_[Y1Al2Tc1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.7567]
_cell_length_b [5.7567]
_cell_length_c [4.9816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YAl2TcH]
_chemical_formula_sum '[Y1 Al2 Tc1 H1]'
_cell_volume [165.0860]
_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 0.0000 1
Al Al1 2 0.0000 0.5000 0.0000 1
Tc Tc2 1 0.0000 0.0000 0.5000 1
H H3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003420620
|
Ho2CdAg3
|
data_[Ho16Cd8Ag24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [6.6005]
_cell_length_b [9.6750]
_cell_length_c [16.7741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ho2CdAg3]
_chemical_formula_sum '[Ho16 Cd8 Ag24]'
_cell_volume [1071.1957]
_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
[
Ho Ho0 8 0.2472 0.0000 0.0000 1
Ho Ho1 8 0.2500 0.2500 0.2500 1
Cd Cd2 8 0.0000 0.0000 0.3335 1
Ag Ag3 16 0.0000 0.2498 0.0830 1
Ag Ag4 8 0.0000 0.0000 0.1661 1
]
|
ALEX_PBE
|
agm001501989
|
Y2ZrIrOs
|
data_[Y2Zr1Ir1Os1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
Ir 2.2000 1.3500 0.7650
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2550]
_cell_length_b [5.2550]
_cell_length_c [4.6868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Y2ZrIrOs]
_chemical_formula_sum '[Y2 Zr1 Ir1 Os1]'
_cell_volume [129.4250]
_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 2 0.0000 0.5000 0.0000 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
Ir Ir2 1 0.0000 0.0000 0.5000 1
Os Os3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm003658618
|
Ti5GeSb4
|
data_[Ti10Ge2Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.7443]
_cell_length_b [8.7443]
_cell_length_c [5.4733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ti5GeSb4]
_chemical_formula_sum '[Ti10 Ge2 Sb8]'
_cell_volume [418.5027]
_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 8 0.1048 0.2674 0.0000 1
Ti Ti1 2 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
Sb Sb3 8 0.0867 0.3131 0.5000 1
]
|
ALEX_PBE
|
agm005894627
|
In9Hg2Bi
|
data_[In9Hg2Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0626]
_cell_length_b [5.0626]
_cell_length_c [12.9491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [In9Hg2Bi]
_chemical_formula_sum '[In9 Hg2 Bi1]'
_cell_volume [331.8844]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.5000 0.1712 1
In In1 2 0.0000 0.5000 0.5000 1
In In2 2 0.5000 0.5000 0.3319 1
In In3 1 0.5000 0.5000 0.0000 1
Hg Hg4 2 0.0000 0.0000 0.3373 1
Bi Bi5 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm002237232
|
GaNi2S3
|
data_[Ga2Ni4S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.7669]
_cell_length_b [6.7669]
_cell_length_c [4.7919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [GaNi2S3]
_chemical_formula_sum '[Ga2 Ni4 S6]'
_cell_volume [190.0275]
_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 0.3333 0.6667 0.1225 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
Ni Ni2 1 0.0000 0.0000 0.5000 1
S S3 6 0.1734 0.3468 0.7346 1
]
|
ALEX_PBE
|
agm004989829
|
AcAsSe2O
|
data_[Ac2As2Se4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0770]
_cell_length_b [4.0770]
_cell_length_c [14.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [AcAsSe2O]
_chemical_formula_sum '[Ac2 As2 Se4 O2]'
_cell_volume [240.4963]
_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
[
Ac Ac0 2 0.0000 0.5000 0.5939 1
As As1 2 0.0000 0.5000 0.1253 1
Se Se2 2 0.0000 0.5000 0.2904 1
Se Se3 2 0.0000 0.5000 0.9008 1
O O4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004379216
|
KCa2Ta
|
data_[K2Ca4Ta2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.0310]
_cell_length_b [5.0310]
_cell_length_c [10.8871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [KCa2Ta]
_chemical_formula_sum '[K2 Ca4 Ta2]'
_cell_volume [275.5607]
_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 0.5000 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Ca Ca2 2 0.0000 0.5000 0.7500 1
Ta Ta3 2 0.0000 0.5000 0.2500 1
]
|
ALEX_PBE
|
agm005963287
|
Tc3SnSb5
|
data_[Tc6Sn2Sb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8514]
_cell_length_b [3.3104]
_cell_length_c [18.6421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tc3SnSb5]
_chemical_formula_sum '[Tc6 Sn2 Sb10]'
_cell_volume [422.8168]
_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
[
Tc Tc0 2 0.0078 0.5000 0.6616 1
Tc Tc1 2 0.4972 0.0000 0.8340 1
Tc Tc2 1 0.0000 0.5000 0.0000 1
Tc Tc3 1 0.5000 0.0000 0.5000 1
Sn Sn4 2 0.1621 0.0000 0.2448 1
Sb Sb5 2 0.1430 0.0000 0.5615 1
Sb Sb6 2 0.1908 0.0000 0.9131 1
Sb Sb7 2 0.3020 0.5000 0.0882 1
Sb Sb8 2 0.3566 0.5000 0.3979 1
Sb Sb9 2 0.3626 0.5000 0.7270 1
]
|
ALEX_PBE
|
agm002029366
|
VGaBr
|
data_[V4Ga4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.3322]
_cell_length_b [4.0536]
_cell_length_c [19.4672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [VGaBr]
_chemical_formula_sum '[V4 Ga4 Br4]'
_cell_volume [262.9497]
_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 2 0.0000 0.0000 0.8971 1
V V1 2 0.0000 0.5000 0.5107 1
Ga Ga2 2 0.0000 0.0000 0.4172 1
Ga Ga3 2 0.0000 0.5000 0.0241 1
Br Br4 2 0.0000 0.5000 0.2962 1
Br Br5 2 0.0000 0.5000 0.6351 1
]
|
ALEX_PBE
|
agm003704436
|
Pr7Er12Th
|
data_[Pr21Er36Th3]
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
Th 1.3000 1.8000 1.0800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.2941]
_cell_length_b [12.2941]
_cell_length_c [15.4327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr7Er12Th]
_chemical_formula_sum '[Pr21 Er36 Th3]'
_cell_volume [2020.0806]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 18 0.0322 0.1839 0.8036 1
Pr Pr1 3 -0.0000 0.0000 0.5000 1
Er Er2 18 0.0131 0.4452 0.7011 1
Er Er3 18 0.0609 0.5877 0.0886 1
Th Th4 3 0.0000 0.0000 0.0000 1
]
|
OQMD
|
1288163
|
Rb2Sr(SO4)2
|
data_[Rb6Sr3S6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5194]
_cell_length_b [5.5194]
_cell_length_c [21.4368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2Sr(SO4)2]
_chemical_formula_sum '[Rb6 Sr3 S6 O24]'
_cell_volume [565.5523]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0000 0.0000 0.1993 1
Sr Sr1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.3984 1
O O3 18 0.0390 0.5195 0.2446 1
O O4 6 0.0000 0.0000 0.3294 1
]
|
ALEX_PBE
|
agm002275982
|
Tb2GaPt2
|
data_[Tb4Ga2Pt4]
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
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.6077]
_cell_length_b [7.6077]
_cell_length_c [3.7349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Tb2GaPt2]
_chemical_formula_sum '[Tb4 Ga2 Pt4]'
_cell_volume [216.1620]
_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 0.1730 0.6730 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.1320 0.3680 0.0000 1
]
|
OQMD
|
337929
|
PrEr
|
data_[Pr1Er1]
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
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5990]
_cell_length_b [3.5990]
_cell_length_c [5.0876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrEr]
_chemical_formula_sum '[Pr1 Er1]'
_cell_volume [65.8981]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.5000 0.5000 0.5000 1
Er Er1 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005108367
|
YTmBi2
|
data_[Y3Tm3Bi6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tm 1.2500 1.7500 1.0950
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4264]
_cell_length_b [4.4264]
_cell_length_c [22.6786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [YTmBi2]
_chemical_formula_sum '[Y3 Tm3 Bi6]'
_cell_volume [384.8109]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 3 0.0000 0.0000 0.3315 1
Tm Tm1 3 0.0000 0.0000 0.5017 1
Bi Bi2 3 0.0000 0.0000 0.7497 1
Bi Bi3 3 0.0000 0.0000 0.9172 1
]
|
ALEX_PBE
|
agm003359583
|
Pm4Pb2Br5
|
data_[Pm8Pb4Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6759]
_cell_length_b [8.1151]
_cell_length_c [26.3774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pm4Pb2Br5]
_chemical_formula_sum '[Pm8 Pb4 Br10]'
_cell_volume [786.8510]
_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
[
Pm Pm0 4 0.0000 0.2035 0.5000 1
Pm Pm1 4 0.0000 0.5000 0.1135 1
Pb Pb2 4 0.0000 0.5000 0.2431 1
Br Br3 8 0.0000 0.2803 0.3890 1
Br Br4 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003915257
|
SrZn2Pt
|
data_[Sr2Zn4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.6672]
_cell_length_b [9.5134]
_cell_length_c [3.0182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [SrZn2Pt]
_chemical_formula_sum '[Sr2 Zn4 Pt2]'
_cell_volume [162.7215]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.0000 1
Zn Zn1 4 0.2500 0.2500 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004708456
|
RbLi4Hg3F12
|
data_[Rb2Li8Hg6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.9810]
_cell_length_b [7.9810]
_cell_length_c [7.9810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [RbLi4Hg3F12]
_chemical_formula_sum '[Rb2 Li8 Hg6 F24]'
_cell_volume [508.3655]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Li Li1 8 0.2500 0.2500 0.2500 1
Hg Hg2 6 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.1985 0.3052 1
]
|
OQMD
|
716046
|
Co2NiB
|
data_[Co8Ni4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.3506]
_cell_length_b [5.3506]
_cell_length_c [5.3506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Co2NiB]
_chemical_formula_sum '[Co8 Ni4 B4]'
_cell_volume [153.1800]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.5000 1
Co Co1 4 0.2500 0.2500 0.2500 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
B B3 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003881088
|
Cd2RhPb
|
data_[Cd2Rh1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2367]
_cell_length_b [3.2367]
_cell_length_c [8.3950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Cd2RhPb]
_chemical_formula_sum '[Cd2 Rh1 Pb1]'
_cell_volume [87.9486]
_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
[
Cd Cd0 1 0.0000 0.0000 0.9610 1
Cd Cd1 1 0.5000 0.5000 0.2288 1
Rh Rh2 1 0.5000 0.5000 0.7603 1
Pb Pb3 1 0.0000 0.0000 0.5498 1
]
|
ALEX_PBE
|
agm001393982
|
TbLuTlBi
|
data_[Tb4Lu4Tl4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Lu 1.2700 1.7500 1.0010
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6618]
_cell_length_b [7.6618]
_cell_length_c [7.6618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TbLuTlBi]
_chemical_formula_sum '[Tb4 Lu4 Tl4 Bi4]'
_cell_volume [449.7649]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2500 0.2500 0.7500 1
Lu Lu1 4 0.2500 0.2500 0.2500 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Bi Bi3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004297430
|
ZnOsRh2
|
data_[Zn1Os1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Os 2.2000 1.3000 0.6730
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.7460]
_cell_length_b [2.7460]
_cell_length_c [7.5084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ZnOsRh2]
_chemical_formula_sum '[Zn1 Os1 Rh2]'
_cell_volume [56.6174]
_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 1 0.0000 0.0000 0.4970 1
Os Os1 1 0.5000 0.5000 0.7546 1
Rh Rh2 1 0.0000 0.0000 0.9932 1
Rh Rh3 1 0.5000 0.5000 0.2552 1
]
|
ALEX_PBE
|
agm005951129
|
PmGa3Pd5
|
data_[Pm4Ga12Pd20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8760]
_cell_length_b [13.1659]
_cell_length_c [13.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PmGa3Pd5]
_chemical_formula_sum '[Pm4 Ga12 Pd20]'
_cell_volume [664.5643]
_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
[
Pm Pm0 4 0.0000 0.1254 0.7500 1
Ga Ga1 8 0.0000 0.3800 0.0403 1
Ga Ga2 4 0.0000 0.1273 0.2500 1
Pd Pd3 8 0.0000 0.1991 0.0721 1
Pd Pd4 8 0.0000 0.4552 0.6466 1
Pd Pd5 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004859465
|
In2BiPbSe4
|
data_[In2Bi1Pb1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4831]
_cell_length_b [4.2711]
_cell_length_c [7.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [In2BiPbSe4]
_chemical_formula_sum '[In2 Bi1 Pb1 Se4]'
_cell_volume [227.1438]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 1 0.5000 0.0000 0.5000 1
In In1 1 0.5000 0.5000 0.0000 1
Bi Bi2 1 0.0000 0.0000 0.0000 1
Pb Pb3 1 0.0000 0.5000 0.5000 1
Se Se4 2 0.2447 0.5000 0.2394 1
Se Se5 2 0.2522 0.0000 0.7615 1
]
|
ALEX_PBE
|
agm005957035
|
Ac2PmNd8
|
data_[Ac4Pm2Nd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pm 1.1300 1.8500 1.1100
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1982]
_cell_length_b [7.1138]
_cell_length_c [8.9848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac2PmNd8]
_chemical_formula_sum '[Ac4 Pm2 Nd16]'
_cell_volume [823.2886]
_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
[
Ac Ac0 4 0.1699 0.0000 0.6911 1
Pm Pm1 2 0.0000 0.0000 0.0000 1
Nd Nd2 8 0.0590 0.2731 0.3376 1
Nd Nd3 4 0.1262 0.5000 0.9877 1
Nd Nd4 4 0.2216 0.5000 0.6729 1
]
|
ALEX_PBE
|
agm003009086
|
La2Os2Pd
|
data_[La4Os4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0751]
_cell_length_b [7.0751]
_cell_length_c [4.5113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [La2Os2Pd]
_chemical_formula_sum '[La4 Os4 Pd2]'
_cell_volume [225.8247]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1839 0.6839 0.5000 1
Os Os1 4 0.1194 0.3806 0.0000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005087038
|
KReAgF6
|
data_[K2Re2Ag2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.3496]
_cell_length_b [6.3496]
_cell_length_c [8.6433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [KReAgF6]
_chemical_formula_sum '[K2 Re2 Ag2 F12]'
_cell_volume [301.7855]
_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 0.3333 0.6667 0.2500 1
Re Re1 2 0.3333 0.6667 0.7500 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
F F3 12 0.0775 0.3997 0.6231 1
]
|
ALEX_PBE
|
agm005634415
|
La2Cd3Ag
|
data_[La16Cd24Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.0398]
_cell_length_b [10.2002]
_cell_length_c [17.6051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [La2Cd3Ag]
_chemical_formula_sum '[La16 Cd24 Ag8]'
_cell_volume [1264.1801]
_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
[
La La0 8 0.2454 0.0000 0.0000 1
La La1 8 0.2500 0.2500 0.2500 1
Cd Cd2 16 0.0000 0.2485 0.0840 1
Cd Cd3 8 0.0000 0.0000 0.3322 1
Ag Ag4 8 0.0000 0.0000 0.1669 1
]
|
ALEX_PBE
|
agm002996847
|
Rb(YMn)2
|
data_[Rb2Y4Mn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.9186]
_cell_length_b [8.9186]
_cell_length_c [3.5382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Rb(YMn)2]
_chemical_formula_sum '[Rb2 Y4 Mn4]'
_cell_volume [281.4292]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Y Y1 4 0.1574 0.6574 0.5000 1
Mn Mn2 4 0.1110 0.3890 0.0000 1
]
|
ALEX_PBE
|
agm002783187
|
Sc2TiOs
|
data_[Sc6Ti3Os3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ti 1.5400 1.4000 0.8517
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0114]
_cell_length_b [3.0114]
_cell_length_c [29.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc2TiOs]
_chemical_formula_sum '[Sc6 Ti3 Os3]'
_cell_volume [233.2390]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 6 0.0000 0.0000 0.0969 1
Ti Ti1 3 0.0000 0.0000 0.0000 1
Os Os2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001971925
|
NpV2Tc
|
data_[Np3V6Tc3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
V 1.6300 1.3500 0.7775
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8270]
_cell_length_b [2.8270]
_cell_length_c [27.0005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NpV2Tc]
_chemical_formula_sum '[Np3 V6 Tc3]'
_cell_volume [186.8707]
_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 0.0000 1
V V1 6 0.0000 0.0000 0.2409 1
Tc Tc2 3 -0.0000 -0.0000 0.5000 1
]
|
OQMD
|
1255222
|
CaScAgS3
|
data_[Ca4Sc4Ag4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8259]
_cell_length_b [12.7692]
_cell_length_c [10.0269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaScAgS3]
_chemical_formula_sum '[Ca4 Sc4 Ag4 S12]'
_cell_volume [489.8498]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2556 0.7500 1
Sc Sc1 4 0.0000 0.5000 0.0000 1
Ag Ag2 4 0.0000 0.0284 0.2500 1
S S3 8 0.0000 0.1383 0.0497 1
S S4 4 0.0000 0.4029 0.2500 1
]
|
ALEX_PBE
|
agm004846550
|
CePm(NpP2)2
|
data_[Ce1Pm1Np2P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pm 1.1300 1.8500 1.1100
Np 1.3600 1.7500 1.0000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9901]
_cell_length_b [4.0322]
_cell_length_c [6.9922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CePm(NpP2)2]
_chemical_formula_sum '[Ce1 Pm1 Np2 P4]'
_cell_volume [185.8361]
_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 0.0000 0.0000 0.0000 1
Pm Pm1 1 0.5000 0.5000 0.0000 1
Np Np2 1 0.0000 0.5000 0.5000 1
Np Np3 1 0.5000 0.0000 0.5000 1
P P4 2 0.2438 0.0000 0.7358 1
P P5 2 0.2527 0.5000 0.2620 1
]
|
ALEX_SCAN
|
agm002343677
|
Mg(ZrCo)2
|
data_[Mg2Zr4Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2363]
_cell_length_b [5.2943]
_cell_length_c [7.2162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg(ZrCo)2]
_chemical_formula_sum '[Mg2 Zr4 Co4]'
_cell_volume [161.8464]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.5000 0.2080 1
Co Co2 4 0.0000 0.2166 0.5000 1
]
|
ALEX_PBE
|
agm003575300
|
Ac3MnSe6
|
data_[Ac12Mn4Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.9718]
_cell_length_b [14.8041]
_cell_length_c [7.3088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ac3MnSe6]
_chemical_formula_sum '[Ac12 Mn4 Se24]'
_cell_volume [1295.3597]
_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 8 0.1842 0.1015 0.5241 1
Ac Ac1 4 0.0000 0.3938 0.5925 1
Mn Mn2 4 0.0000 0.1945 0.9763 1
Se Se3 8 0.1597 0.4790 0.3065 1
Se Se4 8 0.1604 0.2584 0.8187 1
Se Se5 4 0.0000 0.0417 0.8360 1
Se Se6 4 0.0000 0.2157 0.3113 1
]
|
ALEX_PBE
|
agm001178283
|
Li4LuSc
|
data_[Li16Lu4Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Lu 1.2700 1.7500 1.0010
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0181]
_cell_length_b [8.0181]
_cell_length_c [8.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li4LuSc]
_chemical_formula_sum '[Li16 Lu4 Sc4]'
_cell_volume [515.4877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.1242 0.1242 0.6242 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Sc Sc2 4 0.2500 0.2500 0.2500 1
]
|
OQMD
|
399896
|
SrPm2Sm
|
data_[Sr4Pm8Sm4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4398]
_cell_length_b [8.4398]
_cell_length_c [8.4398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrPm2Sm]
_chemical_formula_sum '[Sr4 Pm8 Sm4]'
_cell_volume [601.1714]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Pm Pm1 8 0.2500 0.2500 0.2500 1
Sm Sm2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004949533
|
NdPu(HO3)2
|
data_[Nd1Pu1H2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pu 1.2800 1.7500 0.9675
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7819]
_cell_length_b [5.3773]
_cell_length_c [5.8381]
_cell_angle_alpha [92.7269]
_cell_angle_beta [108.3932]
_cell_angle_gamma [113.1224]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdPu(HO3)2]
_chemical_formula_sum '[Nd1 Pu1 H2 O6]'
_cell_volume [128.4514]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.3127 0.1890 0.5632 1
Pu Pu1 1 0.3797 0.6791 0.0625 1
H H2 1 0.7519 0.2458 0.2398 1
H H3 1 0.9110 0.1268 0.8743 1
O O4 1 0.2118 0.7725 0.2898 1
O O5 1 0.2347 0.8899 0.8438 1
O O6 1 0.5270 0.4613 0.2796 1
O O7 1 0.5807 0.6069 0.8516 1
O O8 1 0.8296 0.1005 0.2402 1
O O9 1 0.9377 0.2666 0.7704 1
]
|
ALEX_PBE
|
agm005030928
|
BaPmCrN3
|
data_[Ba4Pm4Cr4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pm 1.1300 1.8500 1.1100
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4100]
_cell_length_b [3.8301]
_cell_length_c [7.7193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaPmCrN3]
_chemical_formula_sum '[Ba4 Pm4 Cr4 N12]'
_cell_volume [381.7035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1387 0.5000 0.0758 1
Pm Pm1 4 0.1536 0.5000 0.5695 1
Cr Cr2 4 0.0027 0.0000 0.6928 1
N N3 4 0.0044 0.5000 0.3055 1
N N4 4 0.1396 0.0000 0.7936 1
N N5 4 0.1545 0.0000 0.3542 1
]
|
ALEX_PBE
|
agm005462526
|
FePCl
|
data_[Fe2P2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.2551]
_cell_length_b [3.5207]
_cell_length_c [12.1423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [FePCl]
_chemical_formula_sum '[Fe2 P2 Cl2]'
_cell_volume [139.1567]
_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 0.5000 0.0000 0.2056 1
P P1 2 0.0000 0.0000 0.0860 1
Cl Cl2 2 0.0000 0.0000 0.3404 1
]
|
ALEX_PBE
|
agm006053961
|
Sr3NbN4
|
data_[Sr12Nb4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.4613]
_cell_length_b [9.0308]
_cell_length_c [8.0067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr3NbN4]
_chemical_formula_sum '[Sr12 Nb4 N16]'
_cell_volume [684.1151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1932 0.5000 0.0000 1
Sr Sr1 4 0.0000 0.1815 0.7500 1
Nb Nb2 4 0.0000 0.1854 0.2500 1
N N3 8 0.0000 0.3039 0.0400 1
N N4 8 0.1590 0.0455 0.2500 1
]
|
ALEX_PBE
|
agm004702113
|
Hf3Sc3CrN8
|
data_[Hf9Sc9Cr3N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sc 1.3600 1.6000 0.8850
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2958]
_cell_length_b [6.2958]
_cell_length_c [15.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Hf3Sc3CrN8]
_chemical_formula_sum '[Hf9 Sc9 Cr3 N24]'
_cell_volume [532.5227]
_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
[
Hf Hf0 9 0.0000 0.5000 0.5000 1
Sc Sc1 9 0.0000 0.5000 0.0000 1
Cr Cr2 3 0.0000 0.0000 0.5000 1
N N3 18 0.0157 0.5079 0.2431 1
N N4 6 0.0000 0.0000 0.2487 1
]
|
ALEX_PBE
|
agm002707692
|
Mg2GeN
|
data_[Mg8Ge4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2734]
_cell_length_b [6.2734]
_cell_length_c [6.2734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2GeN]
_chemical_formula_sum '[Mg8 Ge4 N4]'
_cell_volume [246.8972]
_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 8 0.2500 0.2500 0.2500 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004669767
|
Ca3Mg(NiH4)2
|
data_[Ca3Mg1Ni2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.0651]
_cell_length_b [5.0651]
_cell_length_c [6.9983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Mg(NiH4)2]
_chemical_formula_sum '[Ca3 Mg1 Ni2 H8]'
_cell_volume [155.4874]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.7038 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Mg Mg2 1 0.0000 0.0000 0.5000 1
Ni Ni3 2 0.3333 0.6667 0.2482 1
H H4 6 0.1587 0.8413 0.3039 1
H H5 2 0.3333 0.6667 0.0246 1
]
|
ALEX_SCAN
|
agm002378891
|
ZrPIr5
|
data_[Zr1P1Ir5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9351]
_cell_length_b [3.9351]
_cell_length_c [6.6981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrPIr5]
_chemical_formula_sum '[Zr1 P1 Ir5]'
_cell_volume [103.7216]
_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 0.0000 1
P P1 1 0.0000 0.0000 0.5000 1
Ir Ir2 4 0.0000 0.5000 0.2941 1
Ir Ir3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004156805
|
SrTa2Tl
|
data_[Sr2Ta4Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1954]
_cell_length_b [11.1131]
_cell_length_c [3.0360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrTa2Tl]
_chemical_formula_sum '[Sr2 Ta4 Tl2]'
_cell_volume [186.7781]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ta Ta1 4 0.2500 0.2500 0.5000 1
Tl Tl2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005998764
|
Tm4AlIn2
|
data_[Tm12Al3In6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1259]
_cell_length_b [5.1259]
_cell_length_c [25.1334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm4AlIn2]
_chemical_formula_sum '[Tm12 Al3 In6]'
_cell_volume [571.9125]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 6 0.0000 0.0000 0.1257 1
Tm Tm1 6 0.0000 0.0000 0.3773 1
Al Al2 3 0.0000 0.0000 0.0000 1
In In3 6 0.0000 0.0000 0.2486 1
]
|
OQMD
|
1013354
|
Li2YTl
|
data_[Li2Y1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6864]
_cell_length_b [3.6864]
_cell_length_c [6.6418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li2YTl]
_chemical_formula_sum '[Li2 Y1 Tl1]'
_cell_volume [90.2599]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.5000 0.2126 1
Y Y1 1 0.0000 0.0000 0.5000 1
Tl Tl2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005128563
|
HoTm2Hg
|
data_[Ho3Tm6Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5992]
_cell_length_b [3.5992]
_cell_length_c [31.0007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HoTm2Hg]
_chemical_formula_sum '[Ho3 Tm6 Hg3]'
_cell_volume [347.7786]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 3 0.0000 0.0000 0.5001 1
Tm Tm1 3 0.0000 0.0000 0.0762 1
Tm Tm2 3 0.0000 0.0000 0.2573 1
Hg Hg3 3 0.0000 0.0000 0.6665 1
]
|
QE_TB
|
JQE-404135
|
CsSi
|
data_[Cs1Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.0861]
_cell_length_b [4.9441]
_cell_length_c [4.9171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CsSi]
_chemical_formula_sum '[Cs1 Si1]'
_cell_volume [74.8694]
_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 0.2198 0.5000 0.0564 1
Si Si1 1 0.7403 0.0000 0.5484 1
]
|
ALEX_PBE
|
agm005470095
|
Hg2Pt
|
data_[Hg8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3801]
_cell_length_b [2.9456]
_cell_length_c [9.1593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg2Pt]
_chemical_formula_sum '[Hg8 Pt4]'
_cell_volume [253.5542]
_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
[
Hg Hg0 4 0.0083 0.0000 0.6794 1
Hg Hg1 4 0.1581 0.5000 0.0860 1
Pt Pt2 4 0.2156 0.5000 0.6085 1
]
|
ALEX_PBE
|
agm003907224
|
LiTeMo
|
data_[Li1Te1Mo1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.7139]
_cell_length_b [4.7139]
_cell_length_c [2.8791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LiTeMo]
_chemical_formula_sum '[Li1 Te1 Mo1]'
_cell_volume [55.4037]
_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 0.5000 1
Te Te1 1 0.3333 0.6667 0.0000 1
Mo Mo2 1 0.6667 0.3333 0.0000 1
]
|
OQMD
|
931666
|
PmBeRe
|
data_[Pm4Be4Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Be 1.5700 1.0500 0.5900
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0940]
_cell_length_b [6.0940]
_cell_length_c [6.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PmBeRe]
_chemical_formula_sum '[Pm4 Be4 Re4]'
_cell_volume [226.3121]
_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
[
Pm Pm0 4 0.2500 0.2500 0.7500 1
Be Be1 4 0.0000 0.0000 0.0000 1
Re Re2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm003957085
|
KTc2Sb
|
data_[K2Tc4Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tc 1.9000 1.3500 0.7417
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.0916]
_cell_length_b [5.5753]
_cell_length_c [10.6839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [KTc2Sb]
_chemical_formula_sum '[K2 Tc4 Sb2]'
_cell_volume [184.1546]
_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 0.5065 1
Tc Tc1 2 0.0000 0.0000 0.9745 1
Tc Tc2 2 0.0000 0.5000 0.3090 1
Sb Sb3 2 0.0000 0.5000 0.7100 1
]
|
ALEX_PBE
|
agm002627464
|
ZnIn3Hg
|
data_[Zn1In3Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.2758]
_cell_length_b [5.2758]
_cell_length_c [5.2758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZnIn3Hg]
_chemical_formula_sum '[Zn1 In3 Hg1]'
_cell_volume [146.8439]
_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 1 0.0000 0.0000 0.0000 1
In In1 3 0.0000 0.0000 0.5000 1
Hg Hg2 1 0.5000 0.5000 0.5000 1
]
|
OQMD
|
319934
|
K3F
|
data_[K6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.2511]
_cell_length_b [9.2511]
_cell_length_c [3.8299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K3F]
_chemical_formula_sum '[K6 F2]'
_cell_volume [283.8613]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.2103 0.4206 0.2500 1
F F1 2 0.3333 0.6667 0.7500 1
]
|
ALEX_PBE
|
agm004658585
|
Ce2Sm(ErTm2)3
|
data_[Ce4Sm2Er6Tm12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0767]
_cell_length_b [10.5212]
_cell_length_c [11.6009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2Sm(ErTm2)3]
_chemical_formula_sum '[Ce4 Sm2 Er6 Tm12]'
_cell_volume [730.3179]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.3333 0.0000 1
Sm Sm1 2 0.0000 0.0000 0.0000 1
Er Er2 4 0.0000 0.1662 0.5000 1
Er Er3 2 0.0000 0.5000 0.5000 1
Tm Tm4 8 0.2481 0.3322 0.7492 1
Tm Tm5 4 0.2483 0.5000 0.2507 1
]
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.