Database
stringclasses 6
values | Material ID
stringlengths 4
12
| Reduced Formula
stringlengths 1
25
| CIF
stringlengths 759
8.78k
|
|---|---|---|---|
ALEX_PBE
|
agm006068101
|
La2PaRh4
|
data_[La4Pa2Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pa 1.5000 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5652]
_cell_length_b [4.5652]
_cell_length_c [14.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La2PaRh4]
_chemical_formula_sum '[La4 Pa2 Rh8]'
_cell_volume [310.5193]
_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 0.0000 0.0000 0.2765 1
Pa Pa1 2 0.0000 0.0000 0.0000 1
Rh Rh2 8 0.0000 0.5000 0.1001 1
]
|
ALEX_PBE
|
agm001123869
|
PrY2Mn
|
data_[Pr1Y2Mn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5163]
_cell_length_b [3.5163]
_cell_length_c [9.1793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrY2Mn]
_chemical_formula_sum '[Pr1 Y2 Mn1]'
_cell_volume [113.4985]
_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
Y Y1 2 0.0000 0.0000 0.1919 1
Mn Mn2 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005792759
|
Sr2In12Hg
|
data_[Sr4In24Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [7.0506]
_cell_length_b [7.0506]
_cell_length_c [17.7028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [Sr2In12Hg]
_chemical_formula_sum '[Sr4 In24 Hg2]'
_cell_volume [880.0127]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2490 1
In In1 8 0.1661 0.3339 0.5686 1
In In2 8 0.2498 0.2502 0.0916 1
In In3 4 0.0000 0.0000 0.1864 1
In In4 4 0.0000 0.0000 0.3474 1
Hg Hg5 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm005153766
|
Ac2PmSm5Y
|
data_[Ac8Pm4Sm20Y4]
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
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.8423]
_cell_length_b [20.5795]
_cell_length_c [11.0165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ac2PmSm5Y]
_chemical_formula_sum '[Ac8 Pm4 Sm20 Y4]'
_cell_volume [1324.5266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ac Ac0 4 0.0000 0.3815 0.8225 1
Ac Ac1 4 0.0000 0.3890 0.2330 1
Pm Pm2 4 0.0000 0.2924 0.5073 1
Sm Sm3 4 0.0000 0.0209 0.2419 1
Sm Sm4 4 0.0000 0.1034 0.5250 1
Sm Sm5 4 0.0000 0.2032 0.2007 1
Sm Sm6 4 0.0000 0.2161 0.8031 1
Sm Sm7 4 0.0000 0.4801 0.5267 1
Y Y8 4 0.0000 0.0893 0.9638 1
]
|
ALEX_PBE
|
agm001356893
|
LiCoNiMo
|
data_[Li4Co4Ni4Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8128]
_cell_length_b [5.8128]
_cell_length_c [5.8128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiCoNiMo]
_chemical_formula_sum '[Li4 Co4 Ni4 Mo4]'
_cell_volume [196.4097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.2500 1
Co Co1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.0000 0.0000 0.5000 1
Mo Mo3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_PBE
|
agm003286638
|
Ho3Si2
|
data_[Ho6Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3191]
_cell_length_b [6.2304]
_cell_length_c [8.6624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ho3Si2]
_chemical_formula_sum '[Ho6 Si4]'
_cell_volume [233.1015]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.1997 1
Ho Ho1 2 0.0000 0.5000 0.0000 1
Si Si2 4 0.0000 0.3022 0.5000 1
]
|
ALEX_PBE
|
agm004911631
|
KBeCo2F8
|
data_[K2Be2Co4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3440]
_cell_length_b [7.5071]
_cell_length_c [6.4646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [KBeCo2F8]
_chemical_formula_sum '[K2 Be2 Co4 F16]'
_cell_volume [307.8754]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.5000 1
Be Be1 2 0.0000 0.5000 0.0000 1
Co Co2 4 0.0000 0.0000 0.2364 1
F F3 8 0.1892 0.5000 0.1809 1
F F4 4 0.0000 0.1556 0.5000 1
F F5 4 0.0000 0.1766 0.0000 1
]
|
ALEX_PBE
|
agm002902757
|
CsY2Re
|
data_[Cs8Y16Re8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.8039]
_cell_length_b [11.8039]
_cell_length_c [11.8039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CsY2Re]
_chemical_formula_sum '[Cs8 Y16 Re8]'
_cell_volume [1644.6589]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.0000 0.5000 1
Y Y1 16 0.1250 0.1250 0.1250 1
Re Re2 8 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm004743901
|
NaLi(CdIn)2
|
data_[Na1Li1Cd2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.9833]
_cell_length_b [4.9833]
_cell_length_c [6.7835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaLi(CdIn)2]
_chemical_formula_sum '[Na1 Li1 Cd2 In2]'
_cell_volume [145.8890]
_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 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
Cd Cd2 2 0.3333 0.6667 0.2646 1
In In3 2 0.3333 0.6667 0.7382 1
]
|
ALEX_PBE
|
agm001791290
|
FeCuSe2Br
|
data_[Fe1Cu1Se2Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5190]
_cell_length_b [4.5190]
_cell_length_c [5.3758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FeCuSe2Br]
_chemical_formula_sum '[Fe1 Cu1 Se2 Br1]'
_cell_volume [109.7821]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
Se Se2 2 0.0000 0.5000 0.0000 1
Br Br3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm001565586
|
InFeSb2Se
|
data_[In1Fe1Sb2Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5832]
_cell_length_b [5.5832]
_cell_length_c [4.9411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [InFeSb2Se]
_chemical_formula_sum '[In1 Fe1 Sb2 Se1]'
_cell_volume [154.0252]
_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 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.0000 0.0000 0.5000 1
Sb Sb2 2 0.0000 0.5000 0.0000 1
Se Se3 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm002681916
|
In2MoH
|
data_[In8Mo4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6754]
_cell_length_b [6.6754]
_cell_length_c [6.6754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [In2MoH]
_chemical_formula_sum '[In8 Mo4 H4]'
_cell_volume [297.4578]
_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
[
In In0 8 0.2500 0.2500 0.2500 1
Mo Mo1 4 0.0000 0.0000 0.5000 1
H H2 4 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003411997
|
Pm2SiAu3
|
data_[Pm2Si1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Si 1.9000 1.1000 0.5400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6874]
_cell_length_b [4.4882]
_cell_length_c [8.1317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Pm2SiAu3]
_chemical_formula_sum '[Pm2 Si1 Au3]'
_cell_volume [134.5770]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 1 0.0000 0.0000 0.9990 1
Pm Pm1 1 0.0000 0.5000 0.5027 1
Si Si2 1 0.5000 0.0000 0.3277 1
Au Au3 1 0.5000 0.0000 0.6422 1
Au Au4 1 0.5000 0.5000 0.1858 1
Au Au5 1 0.5000 0.5000 0.8425 1
]
|
ALEX_PBE
|
agm003646257
|
Sm5AlAu4
|
data_[Sm5Al1Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6578]
_cell_length_b [3.6578]
_cell_length_c [18.5594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm5AlAu4]
_chemical_formula_sum '[Sm5 Al1 Au4]'
_cell_volume [248.3102]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.5000 0.5000 0.1019 1
Sm Sm1 2 0.5000 0.5000 0.3005 1
Sm Sm2 1 0.5000 0.5000 0.5000 1
Al Al3 1 0.0000 0.0000 0.0000 1
Au Au4 2 0.0000 0.0000 0.1986 1
Au Au5 2 0.0000 0.0000 0.4012 1
]
|
ALEX_PBE
|
agm004320570
|
YTlP
|
data_[Y4Tl4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8739]
_cell_length_b [6.8739]
_cell_length_c [6.8739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YTlP]
_chemical_formula_sum '[Y4 Tl4 P4]'
_cell_volume [324.8020]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2500 0.2500 0.7500 1
Tl Tl1 4 0.2500 0.2500 0.2500 1
P P2 4 0.0000 0.0000 0.0000 1
]
|
MP
|
mp-1076296
|
Ba6Sr2CoCu7O20
|
data_[Ba24Sr8Co4Cu28O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.4229]
_cell_length_b [11.4501]
_cell_length_c [18.0618]
_cell_angle_alpha [108.4464]
_cell_angle_beta [108.4155]
_cell_angle_gamma [90.0638]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba6Sr2CoCu7O20]
_chemical_formula_sum '[Ba24 Sr8 Co4 Cu28 O80]'
_cell_volume [2112.7801]
_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 1 0.0561 0.8078 0.1171 1
Ba Ba1 1 0.0645 0.3187 0.1191 1
Ba Ba2 1 0.1818 0.4453 0.3839 1
Ba Ba3 1 0.1820 0.9439 0.8785 1
Ba Ba4 1 0.1878 0.9518 0.3855 1
Ba Ba5 1 0.3075 0.5516 0.1190 1
Ba Ba6 1 0.3077 0.0583 0.6208 1
Ba Ba7 1 0.3078 0.0588 0.1175 1
Ba Ba8 1 0.4378 0.1845 0.3841 1
Ba Ba9 1 0.4403 0.6894 0.8821 1
Ba Ba10 1 0.4406 0.6953 0.3875 1
Ba Ba11 1 0.5482 0.8125 0.1176 1
Ba Ba12 1 0.5483 0.3165 0.1188 1
Ba Ba13 1 0.5541 0.8119 0.6187 1
Ba Ba14 1 0.6854 0.4440 0.8804 1
Ba Ba15 1 0.6863 0.9387 0.8815 1
Ba Ba16 1 0.6900 0.9488 0.3844 1
Ba Ba17 1 0.6981 0.4453 0.3860 1
Ba Ba18 1 0.7983 0.0569 0.1198 1
Ba Ba19 1 0.8056 0.5526 0.6160 1
Ba Ba20 1 0.8056 0.5515 0.1174 1
Ba Ba21 1 0.9297 0.6907 0.8805 1
Ba Ba22 1 0.9370 0.1864 0.8800 1
Ba Ba23 1 0.9397 0.6883 0.3841 1
Sr Sr24 1 0.0533 0.3083 0.6117 1
Sr Sr25 1 0.0546 0.8003 0.6089 1
Sr Sr26 1 0.1950 0.4400 0.8894 1
Sr Sr27 1 0.3017 0.5548 0.6072 1
Sr Sr28 1 0.4435 0.2001 0.8918 1
Sr Sr29 1 0.5518 0.3012 0.6070 1
Sr Sr30 1 0.8030 0.0584 0.6102 1
Sr Sr31 1 0.9454 0.1945 0.3920 1
Co Co32 1 0.0060 0.0136 0.0082 1
Co Co33 1 0.4891 0.9989 0.9934 1
Co Co34 1 0.7491 0.7519 0.0118 1
Co Co35 1 0.9940 0.4963 0.9915 1
Cu Cu36 1 0.0020 0.0063 0.5092 1
Cu Cu37 1 0.0061 0.5052 0.5126 1
Cu Cu38 1 0.1148 0.1046 0.2452 1
Cu Cu39 1 0.1156 0.1017 0.7411 1
Cu Cu40 1 0.1221 0.6077 0.2513 1
Cu Cu41 1 0.1226 0.5978 0.7569 1
Cu Cu42 1 0.2429 0.2471 0.9904 1
Cu Cu43 1 0.2444 0.7423 0.9956 1
Cu Cu44 1 0.2476 0.7540 0.5038 1
Cu Cu45 1 0.2523 0.2562 0.5117 1
Cu Cu46 1 0.3619 0.3984 0.7495 1
Cu Cu47 1 0.3644 0.8905 0.2424 1
Cu Cu48 1 0.3661 0.9003 0.7536 1
Cu Cu49 1 0.3812 0.4037 0.2670 1
Cu Cu50 1 0.4923 0.4957 0.9953 1
Cu Cu51 1 0.4979 0.4993 0.5016 1
Cu Cu52 1 0.5016 0.0053 0.5085 1
Cu Cu53 1 0.6039 0.5861 0.7330 1
Cu Cu54 1 0.6207 0.1128 0.7599 1
Cu Cu55 1 0.6215 0.1075 0.2509 1
Cu Cu56 1 0.6251 0.6079 0.2526 1
Cu Cu57 1 0.7430 0.2494 0.9988 1
Cu Cu58 1 0.7527 0.7561 0.5071 1
Cu Cu59 1 0.7533 0.2509 0.5059 1
Cu Cu60 1 0.8651 0.8986 0.7409 1
Cu Cu61 1 0.8661 0.3836 0.2384 1
Cu Cu62 1 0.8679 0.3937 0.7492 1
Cu Cu63 1 0.8695 0.8954 0.2499 1
O O64 1 0.0617 0.0859 0.1333 1
O O65 1 0.0649 0.0978 0.6339 1
O O66 1 0.0695 0.5873 0.1403 1
O O67 1 0.0853 0.5947 0.6500 1
O O68 1 0.1037 0.8864 0.0002 1
O O69 1 0.1098 0.6107 0.9930 1
O O70 1 0.1184 0.1321 0.4989 1
O O71 1 0.1210 0.6250 0.5026 1
O O72 1 0.1220 0.1275 0.9944 1
O O73 1 0.1241 0.8779 0.5097 1
O O74 1 0.1245 0.3801 0.5085 1
O O75 1 0.1297 0.3720 0.0003 1
O O76 1 0.1739 0.7035 0.3602 1
O O77 1 0.1757 0.2009 0.3529 1
O O78 1 0.1825 0.6969 0.8688 1
O O79 1 0.1837 0.2003 0.8485 1
O O80 1 0.2119 0.4552 0.7534 1
O O81 1 0.2155 0.9678 0.7358 1
O O82 1 0.2361 0.9920 0.2463 1
O O83 1 0.2500 0.5035 0.2541 1
O O84 1 0.3088 0.7966 0.1287 1
O O85 1 0.3174 0.3037 0.6396 1
O O86 1 0.3240 0.7959 0.6467 1
O O87 1 0.3267 0.3029 0.1608 1
O O88 1 0.3630 0.1286 0.9906 1
O O89 1 0.3631 0.6286 0.5001 1
O O90 1 0.3667 0.3711 0.9974 1
O O91 1 0.3686 0.6147 0.9919 1
O O92 1 0.3711 0.3745 0.5082 1
O O93 1 0.3751 0.1267 0.5021 1
O O94 1 0.3770 0.8820 0.5081 1
O O95 1 0.3773 0.8894 0.0014 1
O O96 1 0.4219 0.9073 0.3515 1
O O97 1 0.4253 0.9168 0.8649 1
O O98 1 0.4315 0.4094 0.8605 1
O O99 1 0.4375 0.4237 0.3785 1
O O100 1 0.4590 0.5238 0.7399 1
O O101 1 0.4821 0.0287 0.7626 1
O O102 1 0.4902 0.0053 0.2488 1
O O103 1 0.4997 0.5021 0.2536 1
O O104 1 0.5580 0.5728 0.6228 1
O O105 1 0.5645 0.0944 0.1409 1
O O106 1 0.5661 0.5903 0.1412 1
O O107 1 0.5750 0.1071 0.6526 1
O O108 1 0.6043 0.1117 0.9946 1
O O109 1 0.6167 0.3767 0.0011 1
O O110 1 0.6209 0.8724 0.0037 1
O O111 1 0.6224 0.1250 0.5038 1
O O112 1 0.6253 0.6294 0.4997 1
O O113 1 0.6263 0.8877 0.5107 1
O O114 1 0.6295 0.3679 0.5056 1
O O115 1 0.6300 0.6332 0.9973 1
O O116 1 0.6666 0.6895 0.8389 1
O O117 1 0.6832 0.7030 0.3633 1
O O118 1 0.6833 0.2015 0.8740 1
O O119 1 0.6870 0.1966 0.3615 1
O O120 1 0.7158 0.4609 0.7368 1
O O121 1 0.7339 0.9932 0.7507 1
O O122 1 0.7354 0.9889 0.2450 1
O O123 1 0.7482 0.4979 0.2495 1
O O124 1 0.8100 0.2973 0.1244 1
O O125 1 0.8205 0.7970 0.1392 1
O O126 1 0.8217 0.7990 0.6326 1
O O127 1 0.8295 0.2949 0.6405 1
O O128 1 0.8547 0.8609 0.0046 1
O O129 1 0.8658 0.6209 0.9935 1
O O130 1 0.8731 0.1259 0.4986 1
O O131 1 0.8769 0.1081 0.9950 1
O O132 1 0.8796 0.8834 0.5118 1
O O133 1 0.8813 0.6213 0.5015 1
O O134 1 0.8844 0.3771 0.5074 1
O O135 1 0.8873 0.3865 0.0014 1
O O136 1 0.9189 0.3807 0.3426 1
O O137 1 0.9241 0.9051 0.8483 1
O O138 1 0.9260 0.9096 0.3590 1
O O139 1 0.9331 0.4140 0.8617 1
O O140 1 0.9721 0.0244 0.7400 1
O O141 1 0.9758 0.5211 0.7509 1
O O142 1 0.9862 0.0200 0.2575 1
O O143 1 0.9971 0.4966 0.2494 1
]
|
ALEX_PBE
|
agm001383402
|
LiNdHoEr
|
data_[Li4Nd4Ho4Er4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7913]
_cell_length_b [7.7913]
_cell_length_c [7.7913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiNdHoEr]
_chemical_formula_sum '[Li4 Nd4 Ho4 Er4]'
_cell_volume [472.9691]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Nd Nd1 4 0.2500 0.2500 0.7500 1
Ho Ho2 4 0.2500 0.2500 0.2500 1
Er Er3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003342642
|
Ca2Sb4Rh3
|
data_[Ca8Sb16Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.8471]
_cell_length_b [10.4553]
_cell_length_c [13.2568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ca2Sb4Rh3]
_chemical_formula_sum '[Ca8 Sb16 Rh12]'
_cell_volume [810.4270]
_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 8 0.0000 0.0000 0.3733 1
Sb Sb1 16 0.0000 0.1607 0.1536 1
Rh Rh2 8 0.2500 0.2500 0.0000 1
Rh Rh3 4 0.0000 0.0000 0.0000 1
]
|
JARVIS-DFT
|
JVASP-68240
|
BeCrRh2
|
data_[Be2Cr2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cr 1.6600 1.4000 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.4784]
_cell_length_b [3.4784]
_cell_length_c [8.0747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [BeCrRh2]
_chemical_formula_sum '[Be2 Cr2 Rh4]'
_cell_volume [97.6994]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.0000 0.5000 1
Cr Cr1 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
|
agm005598849
|
Rb2Sc3O6
|
data_[Rb4Sc6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6060]
_cell_length_b [9.7127]
_cell_length_c [6.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Sc3O6]
_chemical_formula_sum '[Rb4 Sc6 O12]'
_cell_volume [357.9009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1667 0.0000 1
Sc Sc1 4 0.0000 0.3357 0.5000 1
Sc Sc2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2180 0.1686 0.6602 1
O O4 4 0.2236 0.5000 0.6604 1
]
|
ALEX_PBE
|
agm005149931
|
K2TiInTe5
|
data_[K8Ti4In4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1059]
_cell_length_b [21.2872]
_cell_length_c [15.1366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2TiInTe5]
_chemical_formula_sum '[K8 Ti4 In4 Te20]'
_cell_volume [1322.9817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1264 0.6945 1
K K1 4 0.0000 0.1347 0.3174 1
Ti Ti2 4 0.0000 0.2163 0.0188 1
In In3 4 0.0000 0.4339 0.4279 1
Te Te4 4 0.0000 0.0746 0.0554 1
Te Te5 4 0.0000 0.2938 0.6412 1
Te Te6 4 0.0000 0.3006 0.3862 1
Te Te7 4 0.0000 0.3385 0.0093 1
Te Te8 4 0.0000 0.4993 0.7734 1
]
|
OQMD
|
795659
|
BeCuGeIr
|
data_[Be4Cu4Ge4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8642]
_cell_length_b [5.8642]
_cell_length_c [5.8642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeCuGeIr]
_chemical_formula_sum '[Be4 Cu4 Ge4 Ir4]'
_cell_volume [201.6674]
_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
[
Be Be0 4 0.0000 0.0000 0.5000 1
Cu Cu1 4 0.2500 0.2500 0.2500 1
Ge Ge2 4 0.0000 0.0000 0.0000 1
Ir Ir3 4 0.2500 0.2500 0.7500 1
]
|
ALEX_SCAN
|
agm002413906
|
ZrBe3Ge
|
data_[Zr1Be3Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6379]
_cell_length_b [4.6379]
_cell_length_c [4.6379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZrBe3Ge]
_chemical_formula_sum '[Zr1 Be3 Ge1]'
_cell_volume [99.7637]
_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 0.0000 0.0000 0.0000 1
Be Be1 3 0.0000 0.0000 0.5000 1
Ge Ge2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm004437761
|
K2BaLa
|
data_[K4Ba2La2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1744]
_cell_length_b [6.9655]
_cell_length_c [15.0815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2BaLa]
_chemical_formula_sum '[K4 Ba2 La2]'
_cell_volume [438.5226]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2556 1
Ba Ba1 2 0.0000 0.5000 0.5000 1
La La2 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm003703016
|
Na12PdPb7
|
data_[Na36Pd3Pb21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [18.5327]
_cell_length_b [18.5327]
_cell_length_c [6.6068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na12PdPb7]
_chemical_formula_sum '[Na36 Pd3 Pb21]'
_cell_volume [1965.1494]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0229 0.4251 0.6002 1
Na Na1 18 0.0738 0.8678 0.3584 1
Pd Pd2 3 0.0000 0.0000 0.0000 1
Pb Pb3 18 0.0506 0.8847 0.8542 1
Pb Pb4 3 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004960593
|
MnCr2GaTe6
|
data_[Mn3Cr6Ga3Te18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.9911]
_cell_length_b [6.9911]
_cell_length_c [18.4899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MnCr2GaTe6]
_chemical_formula_sum '[Mn3 Cr6 Ga3 Te18]'
_cell_volume [782.6352]
_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
[
Mn Mn0 3 0.0000 0.0000 0.8224 1
Cr Cr1 3 0.0000 0.0000 0.0152 1
Cr Cr2 3 0.0000 0.0000 0.5087 1
Ga Ga3 3 0.0000 0.0000 0.3104 1
Te Te4 9 0.0026 0.6855 0.4183 1
Te Te5 9 0.0415 0.3546 0.5832 1
]
|
ALEX_PBE
|
agm004973411
|
SrAs2PbO6
|
data_[Sr3As6Pb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.8676]
_cell_length_b [5.8676]
_cell_length_c [17.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SrAs2PbO6]
_chemical_formula_sum '[Sr3 As6 Pb3 O18]'
_cell_volume [528.0037]
_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
[
Sr Sr0 3 0.0000 -0.0000 0.5000 1
As As1 6 0.0000 0.0000 0.2199 1
Pb Pb2 3 -0.0000 0.0000 0.0000 1
O O3 18 0.0061 0.2865 0.2502 1
]
|
QE_TB
|
JQE-605834
|
MnIn2
|
data_[Mn1In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.9067]
_cell_length_b [2.9067]
_cell_length_c [6.4561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MnIn2]
_chemical_formula_sum '[Mn1 In2]'
_cell_volume [47.2385]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
In In1 2 0.3333 0.6667 0.2978 1
]
|
ALEX_SCAN
|
agm003805443
|
ZnAs2Ru
|
data_[Zn3As6Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9086]
_cell_length_b [2.9086]
_cell_length_c [26.5977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnAs2Ru]
_chemical_formula_sum '[Zn3 As6 Ru3]'
_cell_volume [194.8631]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.2424 1
As As1 3 0.0000 0.0000 0.7652 1
As As2 3 0.0000 0.0000 0.9935 1
Ru Ru3 3 0.0000 0.0000 0.4990 1
]
|
JARVIS-DFT
|
JVASP-94091
|
Mg6NiW
|
data_[Mg12Ni2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.7492]
_cell_length_b [5.7571]
_cell_length_c [10.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mg6NiW]
_chemical_formula_sum '[Mg12 Ni2 W2]'
_cell_volume [292.0105]
_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 4 0.0000 0.2442 0.5843 1
Mg Mg1 4 0.5000 0.2492 0.9261 1
Mg Mg2 2 0.0000 0.0000 0.3116 1
Mg Mg3 2 0.0000 0.0000 0.8231 1
Ni Ni4 2 0.5000 0.0000 0.1670 1
W W5 2 0.5000 0.0000 0.6775 1
]
|
ALEX_PBE
|
agm003586061
|
Ac3MgNi8
|
data_[Ac9Mg3Ni24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2190]
_cell_length_b [5.2190]
_cell_length_c [25.9469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ac3MgNi8]
_chemical_formula_sum '[Ac9 Mg3 Ni24]'
_cell_volume [612.0538]
_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
[
Ac Ac0 3 0.0000 0.0000 0.3781 1
Ac Ac1 3 0.0000 0.0000 0.5059 1
Ac Ac2 3 0.0000 0.0000 0.9917 1
Mg Mg3 3 0.0000 0.0000 0.8702 1
Ni Ni4 9 0.0030 0.5015 0.9353 1
Ni Ni5 9 0.0038 0.5019 0.4406 1
Ni Ni6 3 0.0000 0.0000 0.1891 1
Ni Ni7 3 0.0000 0.0000 0.6874 1
]
|
ALEX_PBE
|
agm003713130
|
Li3SnPb
|
data_[Li6Sn2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.8525]
_cell_length_b [7.9639]
_cell_length_c [5.9687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Li3SnPb]
_chemical_formula_sum '[Li6 Sn2 Pb2]'
_cell_volume [230.6581]
_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 0.3353 0.0130 1
Li Li1 2 0.0000 0.5000 0.5328 1
Sn Sn2 2 0.0000 0.0000 0.2169 1
Pb Pb3 2 0.0000 0.0000 0.7303 1
]
|
ALEX_PBE
|
agm002010724
|
SrEr2In
|
data_[Sr3Er6In3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6454]
_cell_length_b [3.6454]
_cell_length_c [35.7539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrEr2In]
_chemical_formula_sum '[Sr3 Er6 In3]'
_cell_volume [411.4769]
_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
[
Sr Sr0 3 0.0000 0.0000 0.0000 1
Er Er1 6 0.0000 0.0000 0.0998 1
In In2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005466237
|
PIr2
|
data_[P2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [3.7299]
_cell_length_b [6.4162]
_cell_length_c [3.7368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [PIr2]
_chemical_formula_sum '[P2 Ir4]'
_cell_volume [89.4274]
_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
[
P P0 2 0.0000 0.0000 0.5000 1
Ir Ir1 4 0.2496 0.6670 0.5000 1
]
|
ALEX_PBE
|
agm002796646
|
SiBOs2
|
data_[Si4B4Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.8698]
_cell_length_b [6.8698]
_cell_length_c [4.4381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [SiBOs2]
_chemical_formula_sum '[Si4 B4 Os8]'
_cell_volume [209.4477]
_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
[
Si Si0 4 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
Os Os2 8 0.1444 0.7500 0.6250 1
]
|
ALEX_PBE
|
agm004728593
|
Zr3Tl4PdS8
|
data_[Zr9Tl12Pd3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4311]
_cell_length_b [7.4311]
_cell_length_c [23.6393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr3Tl4PdS8]
_chemical_formula_sum '[Zr9 Tl12 Pd3 S24]'
_cell_volume [1130.4871]
_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 9 0.0000 0.5000 0.0000 1
Tl Tl1 9 0.0000 0.5000 0.5000 1
Tl Tl2 3 -0.0000 -0.0000 0.5000 1
Pd Pd3 3 -0.0000 -0.0000 0.0000 1
S S4 18 0.0017 0.5009 0.2715 1
S S5 6 0.0000 0.0000 0.2705 1
]
|
OQMD
|
1751987
|
Cu2GeSe4
|
data_[Cu4Ge2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.3478]
_cell_length_b [5.3478]
_cell_length_c [11.1741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Cu2GeSe4]
_chemical_formula_sum '[Cu4 Ge2 Se8]'
_cell_volume [319.5642]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.5000 1
Cu Cu1 2 0.0000 0.5000 0.7500 1
Ge Ge2 2 0.0000 0.5000 0.2500 1
Se Se3 8 0.2309 0.2364 0.8821 1
]
|
ALEX_PBE
|
agm001085036
|
Sm4Pb2S
|
data_[Sm8Pb4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2000]
_cell_length_b [5.2000]
_cell_length_c [16.4959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sm4Pb2S]
_chemical_formula_sum '[Sm8 Pb4 S2]'
_cell_volume [446.0452]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.1681 1
Sm Sm1 4 0.0000 0.5000 0.0000 1
Pb Pb2 4 0.0000 0.0000 0.3625 1
S S3 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm006099826
|
NdDy5Y8
|
data_[Nd2Dy10Y16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.5341]
_cell_length_b [9.5341]
_cell_length_c [10.2369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NdDy5Y8]
_chemical_formula_sum '[Nd2 Dy10 Y16]'
_cell_volume [930.5268]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.5000 0.7500 1
Y Y1 8 0.0718 0.6782 0.1002 1
Y Y2 8 0.0850 0.8261 0.7532 1
Dy Dy3 8 0.1110 0.7893 0.4267 1
Dy Dy4 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005986295
|
Rb(SrSn4)2
|
data_[Rb2Sr4Sn16]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [6.3696]
_cell_length_b [6.8918]
_cell_length_c [16.3780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb(SrSn4)2]
_chemical_formula_sum '[Rb2 Sr4 Sn16]'
_cell_volume [718.9554]
_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 0.5000 0.0000 1
Sr Sr1 4 0.0000 0.0000 0.1906 1
Sn Sn2 8 0.0000 0.2469 0.3763 1
Sn Sn3 4 0.0000 0.5000 0.2231 1
Sn Sn4 4 0.2465 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm003012740
|
Ba2SbPb2
|
data_[Ba4Sb2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.5805]
_cell_length_b [8.5805]
_cell_length_c [5.2392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba2SbPb2]
_chemical_formula_sum '[Ba4 Sb2 Pb4]'
_cell_volume [385.7362]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1764 0.6764 0.5000 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.1281 0.3719 0.0000 1
]
|
ALEX_SCAN
|
agm003954427
|
InBr2Cl
|
data_[In1Br2Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0968]
_cell_length_b [4.0968]
_cell_length_c [6.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [InBr2Cl]
_chemical_formula_sum '[In1 Br2 Cl1]'
_cell_volume [105.4821]
_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 0.0000 0.0000 0.5000 1
Br Br1 2 0.0000 0.5000 0.0000 1
Cl Cl2 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm006042769
|
BaCe3Sb4
|
data_[Ba2Ce6Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.3018]
_cell_length_b [13.0730]
_cell_length_c [4.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [BaCe3Sb4]
_chemical_formula_sum '[Ba2 Ce6 Sb8]'
_cell_volume [559.6217]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Ce Ce1 4 0.2500 0.2500 0.5000 1
Ce Ce2 2 0.0000 0.5000 0.0000 1
Sb Sb3 4 0.0000 0.2600 0.0000 1
Sb Sb4 4 0.2275 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm002974943
|
Co(ClF)2
|
data_[Co2Cl4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.5284]
_cell_length_b [5.5284]
_cell_length_c [6.8187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Co(ClF)2]
_chemical_formula_sum '[Co2 Cl4 F4]'
_cell_volume [208.4023]
_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 2 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.1281 0.6281 0.5000 1
F F2 4 0.2409 0.2591 0.0000 1
]
|
OQMD
|
360215
|
Ir2Rh2O5
|
data_[Ir2Rh2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4319]
_cell_length_b [3.4319]
_cell_length_c [7.9188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ir2Rh2O5]
_chemical_formula_sum '[Ir2 Rh2 O5]'
_cell_volume [93.2686]
_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
[
Ir Ir0 1 0.0000 0.0000 0.0000 1
Ir Ir1 1 0.0000 0.0000 0.5000 1
Rh Rh2 2 0.5000 0.5000 0.1652 1
O O3 4 0.0000 0.5000 0.3149 1
O O4 1 0.5000 0.5000 0.5000 1
]
|
ALEX_SCAN
|
agm004228176
|
BaCu2W
|
data_[Ba1Cu2W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1045]
_cell_length_b [3.1045]
_cell_length_c [7.6793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaCu2W]
_chemical_formula_sum '[Ba1 Cu2 W1]'
_cell_volume [74.0128]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.1797 1
W W2 1 0.5000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm002248143
|
Lu(AlGe)2
|
data_[Lu2Al4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1914]
_cell_length_b [4.0170]
_cell_length_c [4.0717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu(AlGe)2]
_chemical_formula_sum '[Lu2 Al4 Ge4]'
_cell_volume [198.5241]
_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
[
Lu Lu0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.2484 0.0000 0.7843 1
Ge Ge2 4 0.1066 0.5000 0.6195 1
]
|
ALEX_PBE
|
agm004883236
|
LaSc(PS4)2
|
data_[La1Sc1P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.5445]
_cell_length_b [6.5445]
_cell_length_c [8.3860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LaSc(PS4)2]
_chemical_formula_sum '[La1 Sc1 P2 S8]'
_cell_volume [311.0530]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.5000 1
Sc Sc1 1 0.0000 0.0000 0.0000 1
P P2 2 0.3333 0.6667 0.7047 1
S S3 6 0.1612 0.3224 0.7841 1
S S4 2 0.3333 0.6667 0.4679 1
]
|
ALEX_PBE
|
agm005864205
|
Tl(VCl4)3
|
data_[Tl6V18Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [11.4507]
_cell_length_b [11.4507]
_cell_length_c [35.0389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Tl(VCl4)3]
_chemical_formula_sum '[Tl6 V18 Cl72]'
_cell_volume [3978.7550]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 6 0.0000 0.0000 0.4469 1
V V1 18 0.0334 0.6896 0.4998 1
Cl Cl2 18 0.1272 0.7864 0.4459 1
Cl Cl3 18 0.1884 0.7634 0.5437 1
Cl Cl4 18 0.1931 0.7910 0.8277 1
Cl Cl5 18 0.2002 0.7766 0.1798 1
]
|
OQMD
|
710379
|
LiScVPb
|
data_[Li4Sc4V4Pb4]
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
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7856]
_cell_length_b [6.7856]
_cell_length_c [6.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiScVPb]
_chemical_formula_sum '[Li4 Sc4 V4 Pb4]'
_cell_volume [312.4353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.2500 0.2500 0.7500 1
V V2 4 0.0000 0.0000 0.5000 1
Pb Pb3 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm003441659
|
Nd4Sm2Ho
|
data_[Nd8Sm4Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.1767]
_cell_length_b [13.1436]
_cell_length_c [6.0319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Nd4Sm2Ho]
_chemical_formula_sum '[Nd8 Sm4 Ho2]'
_cell_volume [489.6924]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.1908 0.0000 1
Nd Nd1 4 0.0000 0.3626 0.5000 1
Sm Sm2 4 0.0000 0.1095 0.5000 1
Ho Ho3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004664153
|
Ba3La(AgO3)2
|
data_[Ba3La1Ag2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4612]
_cell_length_b [6.4612]
_cell_length_c [6.9271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3La(AgO3)2]
_chemical_formula_sum '[Ba3 La1 Ag2 O6]'
_cell_volume [250.4455]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.6061 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
La La2 1 0.0000 0.0000 0.5000 1
Ag Ag3 2 0.3333 0.6667 0.1293 1
O O4 6 0.1669 0.8331 0.2988 1
]
|
ALEX_PBE
|
agm001669590
|
KHfBi2Pb
|
data_[K1Hf1Bi2Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.8347]
_cell_length_b [5.8347]
_cell_length_c [5.7952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KHfBi2Pb]
_chemical_formula_sum '[K1 Hf1 Bi2 Pb1]'
_cell_volume [197.2885]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Hf Hf1 1 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.0000 1
Pb Pb3 1 0.0000 0.0000 0.5000 1
]
|
JARVIS-DFT
|
JVASP-129408
|
NbXe
|
data_[Nb1Xe1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Xe 2.6000 2.16 0.6200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6318]
_cell_length_b [3.6318]
_cell_length_c [3.6318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NbXe]
_chemical_formula_sum '[Nb1 Xe1]'
_cell_volume [47.9051]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.5000 0.5000 0.5000 1
Xe Xe1 1 0.0000 0.0000 0.0000 1
]
|
OQMD
|
449153
|
PmMo2Os
|
data_[Pm4Mo8Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Mo 2.1600 1.4500 0.7750
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5319]
_cell_length_b [6.5319]
_cell_length_c [6.5319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PmMo2Os]
_chemical_formula_sum '[Pm4 Mo8 Os4]'
_cell_volume [278.6933]
_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 0.0000 0.0000 1
Mo Mo1 8 0.2500 0.2500 0.2500 1
Os Os2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003343776
|
Pa3Si2Pd5
|
data_[Pa12Si8Pd20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [11.4138]
_cell_length_b [12.0108]
_cell_length_c [5.7674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Pa3Si2Pd5]
_chemical_formula_sum '[Pa12 Si8 Pd20]'
_cell_volume [790.6466]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 8 0.1124 0.2942 0.0000 1
Pa Pa1 4 0.0000 0.0000 0.2500 1
Si Si2 8 0.1304 0.1602 0.5000 1
Pd Pd3 8 0.1398 0.3521 0.5000 1
Pd Pd4 8 0.2369 0.0000 0.2500 1
Pd Pd5 4 0.0000 0.5000 0.2500 1
]
|
ALEX_PBE
|
agm002291678
|
Tb6Ge2NF
|
data_[Tb24Ge8N4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.5102]
_cell_length_b [9.5102]
_cell_length_c [9.5102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tb6Ge2NF]
_chemical_formula_sum '[Tb24 Ge8 N4 F4]'
_cell_volume [860.1300]
_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 24 0.0000 0.0000 0.2437 1
Ge Ge1 8 0.2500 0.2500 0.2500 1
N N2 4 0.0000 0.0000 0.0000 1
F F3 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002856052
|
CsMnRu2
|
data_[Cs4Mn4Ru8]
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
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.1927]
_cell_length_b [7.1927]
_cell_length_c [6.9758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CsMnRu2]
_chemical_formula_sum '[Cs4 Mn4 Ru8]'
_cell_volume [360.8932]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
Ru Ru2 8 0.1454 0.2500 0.6250 1
]
|
ALEX_PBE
|
agm002365343
|
Ba2MgPbO6
|
data_[Ba8Mg4Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5044]
_cell_length_b [8.5044]
_cell_length_c [8.5044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2MgPbO6]
_chemical_formula_sum '[Ba8 Mg4 Pb4 O24]'
_cell_volume [615.0897]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2446 1
]
|
ALEX_PBE
|
agm005909936
|
Hf(TaNb)3
|
data_[Hf2Ta6Nb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5704]
_cell_length_b [7.0454]
_cell_length_c [7.2360]
_cell_angle_alpha [90.8335]
_cell_angle_beta [102.2051]
_cell_angle_gamma [100.4085]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf(TaNb)3]
_chemical_formula_sum '[Hf2 Ta6 Nb6]'
_cell_volume [272.5833]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0127 0.3435 0.3489 1
Ta Ta1 2 0.3534 0.8060 0.9979 1
Ta Ta2 2 0.4155 0.1309 0.3295 1
Ta Ta3 2 0.4283 0.4639 0.6851 1
Nb Nb4 2 0.2018 0.7499 0.3310 1
Nb Nb5 2 0.2025 0.0666 0.6839 1
Nb Nb6 2 0.2037 0.3782 0.9954 1
]
|
ALEX_PBE
|
agm001451572
|
GaBi2RuPb
|
data_[Ga1Bi2Ru1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3231]
_cell_length_b [5.3231]
_cell_length_c [5.2921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [GaBi2RuPb]
_chemical_formula_sum '[Ga1 Bi2 Ru1 Pb1]'
_cell_volume [149.9533]
_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 1 0.5000 0.5000 0.5000 1
Bi Bi1 2 0.0000 0.5000 0.0000 1
Ru Ru2 1 0.0000 0.0000 0.0000 1
Pb Pb3 1 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003038391
|
MgGaB
|
data_[Mg4Ga4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8095]
_cell_length_b [13.5195]
_cell_length_c [3.1507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgGaB]
_chemical_formula_sum '[Mg4 Ga4 B4]'
_cell_volume [162.2686]
_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 0.0900 0.2500 1
Ga Ga1 4 0.0000 0.2982 0.2500 1
B B2 4 0.0000 0.4709 0.2500 1
]
|
ALEX_PBE
|
agm001175227
|
YTmFe4
|
data_[Y4Tm4Fe16]
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
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2303]
_cell_length_b [7.2303]
_cell_length_c [7.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YTmFe4]
_chemical_formula_sum '[Y4 Tm4 Fe16]'
_cell_volume [377.9858]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2500 0.2500 0.2500 1
Tm Tm1 4 0.0000 0.0000 0.5000 1
Fe Fe2 16 0.1253 0.1253 0.8747 1
]
|
ALEX_PBE
|
agm001712663
|
SbRhSI2
|
data_[Sb1Rh1S1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3486]
_cell_length_b [5.3486]
_cell_length_c [5.1405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SbRhSI2]
_chemical_formula_sum '[Sb1 Rh1 S1 I2]'
_cell_volume [147.0566]
_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
[
Sb Sb0 1 0.0000 0.0000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
S S2 1 0.5000 0.5000 0.5000 1
I I3 2 0.0000 0.5000 0.0000 1
]
|
ALEX_PBE
|
agm004025650
|
CaRuCl2
|
data_[Ca2Ru2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ru 2.2000 1.3000 0.6610
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7671]
_cell_length_b [3.3740]
_cell_length_c [5.2767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaRuCl2]
_chemical_formula_sum '[Ca2 Ru2 Cl4]'
_cell_volume [191.3164]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2649 0.5000 0.8427 1
Ru Ru1 2 0.4337 0.0000 0.5774 1
Cl Cl2 2 0.0363 0.0000 0.8089 1
Cl Cl3 2 0.2650 0.0000 0.2711 1
]
|
ALEX_PBE
|
agm004973086
|
NaMg(SeO3)2
|
data_[Na3Mg3Se6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3370]
_cell_length_b [5.3370]
_cell_length_c [16.4706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaMg(SeO3)2]
_chemical_formula_sum '[Na3 Mg3 Se6 O18]'
_cell_volume [406.2937]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1
Mg Mg1 3 -0.0000 0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2768 1
O O3 18 0.0197 0.6380 0.9061 1
]
|
ALEX_SCAN
|
agm004256513
|
FeWSe2
|
data_[Fe1W1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0964]
_cell_length_b [3.0964]
_cell_length_c [6.1071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [FeWSe2]
_chemical_formula_sum '[Fe1 W1 Se2]'
_cell_volume [58.5540]
_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
[
Fe Fe0 1 0.5000 0.5000 0.5000 1
W W1 1 0.5000 0.5000 0.0000 1
Se Se2 2 0.0000 0.0000 0.2511 1
]
|
ALEX_PBE
|
agm004737763
|
BaNa2AlGe2
|
data_[Ba2Na4Al2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.6031]
_cell_length_b [8.6165]
_cell_length_c [8.1299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BaNa2AlGe2]
_chemical_formula_sum '[Ba2 Na4 Al2 Ge4]'
_cell_volume [322.4546]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.4213 0.5063 1
Na Na1 2 0.0000 0.1541 0.8447 1
Na Na2 2 0.5000 0.0576 0.5311 1
Al Al3 2 0.5000 0.3217 0.1501 1
Ge Ge4 2 0.0000 0.1671 0.2037 1
Ge Ge5 2 0.5000 0.3784 0.8098 1
]
|
OQMD
|
1613468
|
Dy2CoSi2WC
|
data_[Dy4Co2Si4W2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9158]
_cell_length_b [3.8835]
_cell_length_c [6.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Dy2CoSi2WC]
_chemical_formula_sum '[Dy4 Co2 Si4 W2 C2]'
_cell_volume [232.7540]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0700 0.5000 0.2987 1
Dy Dy1 2 0.4336 0.0000 0.7044 1
Co Co2 2 0.2068 0.0000 0.0897 1
Si Si3 2 0.1334 0.0000 0.6808 1
Si Si4 2 0.3426 0.5000 0.3053 1
W W5 2 0.3023 0.5000 0.9125 1
C C6 2 0.0113 0.0000 0.0086 1
]
|
ALEX_PBE
|
agm003449447
|
Ce2CrN4
|
data_[Ce4Cr2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6534]
_cell_length_b [5.4767]
_cell_length_c [6.8882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce2CrN4]
_chemical_formula_sum '[Ce4 Cr2 N8]'
_cell_volume [201.4338]
_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
[
Ce Ce0 2 0.2057 0.7500 0.5350 1
Ce Ce1 2 0.2885 0.7500 0.0678 1
Cr Cr2 2 0.2414 0.2500 0.2972 1
N N3 4 0.0345 0.0030 0.2383 1
N N4 2 0.4079 0.2500 0.5618 1
N N5 2 0.4480 0.2500 0.1496 1
]
|
ALEX_SCAN
|
agm002162459
|
MnNi2Bi
|
data_[Mn4Ni8Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1321]
_cell_length_b [6.1321]
_cell_length_c [6.1321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MnNi2Bi]
_chemical_formula_sum '[Mn4 Ni8 Bi4]'
_cell_volume [230.5780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
Ni Ni1 8 0.2500 0.2500 0.2500 1
Bi Bi2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002706654
|
Tl2TeN
|
data_[Tl8Te4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7169]
_cell_length_b [7.7169]
_cell_length_c [7.7169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl2TeN]
_chemical_formula_sum '[Tl8 Te4 N4]'
_cell_volume [459.5443]
_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 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
N N2 4 0.0000 0.0000 0.5000 1
]
|
MP
|
mp-1210884
|
Li2Ce2Si3
|
data_[Li8Ce8Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4036]
_cell_length_b [18.3308]
_cell_length_c [6.7392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li2Ce2Si3]
_chemical_formula_sum '[Li8 Ce8 Si12]'
_cell_volume [543.9997]
_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 8 0.0000 0.1893 0.5604 1
Ce Ce1 4 0.0000 0.3440 0.7500 1
Ce Ce2 4 0.0000 0.4494 0.2500 1
Si Si3 8 0.0000 0.0589 0.0735 1
Si Si4 4 0.0000 0.2801 0.2500 1
]
|
ALEX_PBE
|
agm005411567
|
Te3RuF
|
data_[Te3Ru1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9287]
_cell_length_b [4.9287]
_cell_length_c [4.9287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Te3RuF]
_chemical_formula_sum '[Te3 Ru1 F1]'
_cell_volume [119.7283]
_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
[
Te Te0 3 0.0000 0.0000 0.5000 1
Ru Ru1 1 0.5000 0.5000 0.5000 1
F F2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_SCAN
|
agm002280584
|
Mg2UCrH8
|
data_[Mg2U1Cr1H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5179]
_cell_length_b [4.5179]
_cell_length_c [5.7108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg2UCrH8]
_chemical_formula_sum '[Mg2 U1 Cr1 H8]'
_cell_volume [100.9483]
_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 2 0.3333 0.6667 0.8724 1
U U1 1 0.0000 0.0000 0.5000 1
Cr Cr2 1 0.0000 0.0000 0.0000 1
H H3 6 0.1707 0.3414 0.1745 1
H H4 2 0.3333 0.6667 0.5232 1
]
|
ALEX_PBE
|
agm003758010
|
PmDyEr5
|
data_[Pm2Dy2Er10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.9724]
_cell_length_b [11.6469]
_cell_length_c [6.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [PmDyEr5]
_chemical_formula_sum '[Pm2 Dy2 Er10]'
_cell_volume [569.1008]
_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 2 0.0000 0.5000 0.1962 1
Dy Dy1 2 0.0000 0.0000 0.9374 1
Er Er2 4 0.0000 0.2564 0.9298 1
Er Er3 4 0.1793 0.0000 0.4342 1
Er Er4 2 0.0000 0.5000 0.6691 1
]
|
OQMD
|
546976
|
YbZrBi2
|
data_[Yb4Zr4Bi8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Zr 1.3300 1.5500 0.8600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5212]
_cell_length_b [7.5212]
_cell_length_c [7.5212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbZrBi2]
_chemical_formula_sum '[Yb4 Zr4 Bi8]'
_cell_volume [425.4548]
_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 0.0000 0.0000 0.5000 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
Bi Bi2 8 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm005169680
|
PrCdSi2Pd5
|
data_[Pr1Cd1Si2Pd5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2827]
_cell_length_b [4.2827]
_cell_length_c [8.6897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrCdSi2Pd5]
_chemical_formula_sum '[Pr1 Cd1 Si2 Pd5]'
_cell_volume [159.3796]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
Si Si2 2 0.5000 0.5000 0.1317 1
Pd Pd3 4 0.0000 0.5000 0.2545 1
Pd Pd4 1 0.5000 0.5000 0.5000 1
]
|
ALEX_PBE
|
agm005436551
|
ZnCd4Cl
|
data_[Zn4Cd16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.3697]
_cell_length_b [8.3697]
_cell_length_c [8.3697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnCd4Cl]
_chemical_formula_sum '[Zn4 Cd16 Cl4]'
_cell_volume [586.3087]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Cd Cd1 16 0.1256 0.3744 0.8744 1
Cl Cl2 4 0.2500 0.2500 0.2500 1
]
|
ALEX_PBE
|
agm002565283
|
Ba3CoO
|
data_[Ba3Co1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.4496]
_cell_length_b [5.4496]
_cell_length_c [5.4496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ba3CoO]
_chemical_formula_sum '[Ba3 Co1 O1]'
_cell_volume [161.8465]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.5000 1
Co Co1 1 0.5000 0.5000 0.5000 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005415403
|
Ca4Cu
|
data_[Ca8Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [7.0888]
_cell_length_b [7.0888]
_cell_length_c [7.0888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ca4Cu]
_chemical_formula_sum '[Ca8 Cu2]'
_cell_volume [356.2214]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2500 0.2500 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005229807
|
MnPH4O5F
|
data_[Mn2P2H8O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5844]
_cell_length_b [5.6098]
_cell_length_c [8.5306]
_cell_angle_alpha [84.3220]
_cell_angle_beta [75.4411]
_cell_angle_gamma [72.1665]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnPH4O5F]
_chemical_formula_sum '[Mn2 P2 H8 O10 F2]'
_cell_volume [246.1645]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.4679 0.6861 0.8248 1
P P1 2 0.1369 0.9235 0.1888 1
H H2 2 0.0458 0.6005 0.7819 1
H H3 2 0.2149 0.3157 0.7924 1
H H4 2 0.2680 0.1560 0.4723 1
H H5 2 0.3143 0.3871 0.5352 1
O O6 2 0.1482 0.0262 0.8098 1
O O7 2 0.2258 0.4851 0.7492 1
O O8 2 0.2287 0.1565 0.1573 1
O O9 2 0.3149 0.6916 0.0938 1
O O10 2 0.3576 0.2835 0.4389 1
F F11 2 0.1546 0.8397 0.3733 1
]
|
MP
|
mp-1007768
|
ZnHCO4
|
data_[Zn6H6C6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.8360]
_cell_length_b [10.8360]
_cell_length_c [6.3979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [ZnHCO4]
_chemical_formula_sum '[Zn6 H6 C6 O24]'
_cell_volume [650.5854]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 6 0.0000 0.5000 0.0000 1
H H1 6 0.1859 0.6319 0.7500 1
C C2 6 0.2036 0.7695 0.2500 1
O O3 12 0.1459 0.7129 0.0745 1
O O4 6 0.1127 0.4358 0.2500 1
O O5 6 0.1183 0.5290 0.7500 1
]
|
ALEX_PBE
|
agm005872707
|
Pr4Nd2Sm
|
data_[Pr16Nd8Sm4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Sm 1.1700 1.8500 1.2290
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5065]
_cell_length_b [11.8196]
_cell_length_c [7.1692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr4Nd2Sm]
_chemical_formula_sum '[Pr16 Nd8 Sm4]'
_cell_volume [1035.9153]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1051 0.7510 0.3801 1
Pr Pr1 4 0.2487 0.0000 0.7331 1
Pr Pr2 4 0.2492 0.5000 0.7336 1
Nd Nd3 4 0.2500 0.2500 0.0000 1
Nd Nd4 2 0.0000 0.5000 0.0000 1
Nd Nd5 2 0.0000 0.5000 0.5000 1
Sm Sm6 2 0.0000 0.0000 0.0000 1
Sm Sm7 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002156658
|
Li2ZrOF5
|
data_[Li4Zr2O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.1139]
_cell_length_b [8.8743]
_cell_length_c [4.7239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2ZrOF5]
_chemical_formula_sum '[Li4 Zr2 O2 F10]'
_cell_volume [214.3041]
_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 0.4959 0.1671 0.4966 1
Zr Zr1 2 0.0008 0.0000 0.9955 1
O O2 2 0.1726 0.5000 0.2588 1
F F3 4 0.1606 0.1606 0.2603 1
F F4 4 0.3374 0.3380 0.7350 1
F F5 2 0.3387 0.0000 0.7621 1
]
|
ALEX_PBE
|
agm005994688
|
Tb3HoAl8
|
data_[Tb3Ho1Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.5585]
_cell_length_b [5.5585]
_cell_length_c [9.1335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Tb3HoAl8]
_chemical_formula_sum '[Tb3 Ho1 Al8]'
_cell_volume [244.3899]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.9321 1
Tb Tb1 1 0.6667 0.3333 0.0682 1
Tb Tb2 1 0.6667 0.3333 0.4324 1
Ho Ho3 1 0.0000 0.0000 0.5678 1
Al Al4 3 0.1621 0.3242 0.2505 1
Al Al5 3 0.5045 0.0091 0.7493 1
Al Al6 1 0.3333 0.6667 0.5004 1
Al Al7 1 0.3333 0.6667 0.9996 1
]
|
ALEX_PBE
|
agm005785190
|
K7Rb12Pt
|
data_[K21Rb36Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [25.4433]
_cell_length_b [25.4433]
_cell_length_c [8.4279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K7Rb12Pt]
_chemical_formula_sum '[K21 Rb36 Pt3]'
_cell_volume [4724.9589]
_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 18 0.0000 0.4112 0.5000 1
K K1 18 0.0665 0.1330 0.8379 1
Rb Rb2 18 0.1027 0.5513 0.0152 1
K K3 3 -0.0000 -0.0000 0.5000 1
Pt Pt4 3 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005833057
|
In(SbAu2)2
|
data_[In2Sb4Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6190]
_cell_length_b [7.5602]
_cell_length_c [8.3263]
_cell_angle_alpha [78.8498]
_cell_angle_beta [71.4861]
_cell_angle_gamma [80.3953]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In(SbAu2)2]
_chemical_formula_sum '[In2 Sb4 Au8]'
_cell_volume [326.9467]
_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 0.2726 0.0033 0.3539 1
Sb Sb1 2 0.2377 0.7998 0.9279 1
Sb Sb2 2 0.2492 0.3924 0.7184 1
Au Au3 2 0.0247 0.6923 0.4824 1
Au Au4 2 0.2751 0.4836 0.1556 1
Au Au5 2 0.2889 0.1437 0.0126 1
Au Au6 2 0.4557 0.7332 0.5941 1
]
|
ALEX_SCAN
|
agm002157312
|
Ba2LiTl
|
data_[Ba8Li4Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4332]
_cell_length_b [8.4332]
_cell_length_c [8.4332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2LiTl]
_chemical_formula_sum '[Ba8 Li4 Tl4]'
_cell_volume [599.7510]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm004025838
|
YRe2Rh
|
data_[Y3Re6Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Re 1.9000 1.3500 0.7125
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.8953]
_cell_length_b [2.8953]
_cell_length_c [28.1132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [YRe2Rh]
_chemical_formula_sum '[Y3 Re6 Rh3]'
_cell_volume [204.0941]
_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 0.7519 1
Re Re1 3 0.0000 0.0000 0.2503 1
Re Re2 3 0.0000 0.0000 0.9913 1
Rh Rh3 3 0.0000 0.0000 0.5065 1
]
|
ALEX_PBE
|
agm003477050
|
K2Tl5Hg
|
data_[K2Tl5Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.4707]
_cell_length_b [7.4707]
_cell_length_c [5.7424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2Tl5Hg]
_chemical_formula_sum '[K2 Tl5 Hg1]'
_cell_volume [320.4906]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.5000 1
Tl Tl1 4 0.2906 0.2906 0.0000 1
Tl Tl2 1 0.0000 0.0000 0.5000 1
Hg Hg3 1 0.0000 0.0000 0.0000 1
]
|
ALEX_PBE
|
agm005684820
|
HfZr2Sn
|
data_[Hf2Zr4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.1514]
_cell_length_b [5.7721]
_cell_length_c [10.4056]
_cell_angle_alpha [98.2455]
_cell_angle_beta [94.8472]
_cell_angle_gamma [101.3732]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HfZr2Sn]
_chemical_formula_sum '[Hf2 Zr4 Sn2]'
_cell_volume [182.3985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.4572 0.5902 0.8696 1
Zr Zr1 2 0.1504 0.8646 0.1136 1
Zr Zr2 2 0.4412 0.7216 0.3946 1
Sn Sn3 2 0.0383 0.8012 0.6518 1
]
|
ALEX_PBE
|
agm004450198
|
BeSn
|
data_[Be6Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.5257]
_cell_length_b [9.5257]
_cell_length_c [3.7521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BeSn]
_chemical_formula_sum '[Be6 Sn6]'
_cell_volume [294.8526]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 6 0.0077 0.4361 0.7500 1
Sn Sn1 6 0.1764 0.7328 0.7500 1
]
|
ALEX_PBE
|
agm003593667
|
Rb(NaAs)4
|
data_[Rb2Na8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [9.7412]
_cell_length_b [9.7412]
_cell_length_c [5.8111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Rb(NaAs)4]
_chemical_formula_sum '[Rb2 Na8 As8]'
_cell_volume [551.4194]
_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
Na Na1 8 0.1288 0.6321 0.1366 1
As As2 8 0.1658 0.6966 0.6336 1
]
|
ALEX_PBE
|
agm003991945
|
Sc2ZnAg
|
data_[Sc6Zn3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2592]
_cell_length_b [3.2592]
_cell_length_c [27.0613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc2ZnAg]
_chemical_formula_sum '[Sc6 Zn3 Ag3]'
_cell_volume [248.9476]
_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 0.2531 1
Zn Zn1 3 0.0000 0.0000 0.0000 1
Ag Ag2 3 -0.0000 -0.0000 0.5000 1
]
|
ALEX_PBE
|
agm005058770
|
SrPrHfO4
|
data_[Sr2Pr2Hf2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0983]
_cell_length_b [4.0983]
_cell_length_c [12.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrPrHfO4]
_chemical_formula_sum '[Sr2 Pr2 Hf2 O8]'
_cell_volume [216.1767]
_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 0.3497 1
Pr Pr1 2 0.0000 0.0000 0.6560 1
Hf Hf2 2 0.0000 0.0000 0.9997 1
O O3 4 0.0000 0.5000 0.4997 1
O O4 2 0.0000 0.0000 0.1624 1
O O5 2 0.0000 0.0000 0.8327 1
]
|
ALEX_PBE
|
agm003325844
|
Ba2Cu2Cl7
|
data_[Ba4Cu4Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6049]
_cell_length_b [12.1359]
_cell_length_c [6.4185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Cu2Cl7]
_chemical_formula_sum '[Ba4 Cu4 Cl14]'
_cell_volume [738.1428]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2971 0.0000 1
Cu Cu1 4 0.2241 0.0000 0.4255 1
Cl Cl2 8 0.2466 0.1610 0.2396 1
Cl Cl3 4 0.1163 0.5000 0.2649 1
Cl Cl4 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm002266055
|
Cr2Ga4Fe
|
data_[Cr4Ga8Fe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.6919]
_cell_length_b [5.6919]
_cell_length_c [6.3383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cr2Ga4Fe]
_chemical_formula_sum '[Cr4 Ga8 Fe2]'
_cell_volume [205.3474]
_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 4 0.0000 0.5000 0.0000 1
Ga Ga1 8 0.2500 0.2500 0.2500 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
]
|
ALEX_PBE
|
agm003392162
|
Zr2Al2Au
|
data_[Zr8Al8Au4]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3670]
_cell_length_b [4.2183]
_cell_length_c [9.9319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Al2Au]
_chemical_formula_sum '[Zr8 Al8 Au4]'
_cell_volume [387.8391]
_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
[
Zr Zr0 4 0.0071 0.0000 0.6831 1
Zr Zr1 4 0.1793 0.0000 0.0968 1
Al Al2 4 0.0341 0.5000 0.8875 1
Al Al3 4 0.1395 0.5000 0.5610 1
Au Au4 4 0.2162 0.5000 0.3394 1
]
|
ALEX_SCAN
|
agm002356047
|
ThSiRu
|
data_[Th3Si3Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.9598]
_cell_length_b [6.9598]
_cell_length_c [4.0262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [ThSiRu]
_chemical_formula_sum '[Th3 Si3 Ru3]'
_cell_volume [168.8955]
_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
[
Th Th0 3 0.0000 0.5762 0.5000 1
Si Si1 3 0.0000 0.2301 0.0000 1
Ru Ru2 2 0.3333 0.6667 0.0000 1
Ru Ru3 1 0.0000 0.0000 0.5000 1
]
|
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